Dibenzyl sulfide

Details

• Internal ID: 6778122a-6380-4e0e-9ee0-8f26a586f5c2
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: benzylsulfanylmethylbenzene
• InChI: InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChI Key: LUFPJJNWMYZRQE-UHFFFAOYSA-N
• Popularity: 381 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄S
• Molecular Weight: 214.33 g/mol
• Exact Mass: 214.08162162 g/mol
• Topological Polar Surface Area (TPSA): 25.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• BENZYL SULFIDE
• 538-74-9
• Dibenzyl sulphide
• dibenzylsulfane
• Benzyl thioether
• benzylsulfanylmethylbenzene
• Benzyl monosulfide
• Dibenzyl monosulfide
• Dibenzyl thioether
• dibenzylsulfide
• 1,3-Diphenyl-2-thiapropane
• Benzene, 1,1'-[thiobis(methylene)]bis-
• benzyl sulphide
• 1,1'-(Thiobis(methylene))bisbenzene
• NSC 212544
• Benzene, 1,1'-(thiobis(methylene))bis-
• [(Benzylsulfanyl)methyl]benzene
• DTXSID6024599
• 1,1'-[thiobis(methylene)]dibenzene
• Sulfide, dibenzyl
• NSC-212544
• Q08048624M
• Benzene,1'-[thiobis(methylene)]bis-
• CCRIS 5969
• HSDB 2794
• EINECS 208-703-6
• Dibenzylsulfid
• AI3-00842
• UNII-Q08048624M
• Sulfide, dibenzyl-
• MFCD00004784
• SULFIDE,DIBENZYL
• SCHEMBL206
• ((Benzylthio)methyl)benzene
• 4-AMINOBENZOICACIDHCL
• BENZYL SULFIDE [MI]
• MLS002152894
• (phenylmethylthio)methylbenzene
• BENZYL SULFIDE [HSDB]
• DTXCID704599
• CHEMBL1369381
• SCHEMBL11075647
• (C6H5CH2)2S
• NSC6648
• (phenylmethylsulfanyl)methylbenzene
• HMS2270O24
• NSC-6648
• Tox21_200326
• NSC212544
• AKOS003626437
• Dibenzyl sulfide, >=95.0% (HPLC)
• NCGC00091191-01
• NCGC00091191-02
• NCGC00257880-01
• AC-16469
• CAS-538-74-9
• SMR000112558
• B0440
• FT-0624646
• D88649
• A829811
• Q10374760
• InChI=1/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.9378	93.78%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5287	52.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9463	94.63%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5267	52.67%
P-glycoprotein inhibitior	-	0.9676	96.76%
P-glycoprotein substrate	-	0.9774	97.74%
CYP3A4 substrate	-	0.8222	82.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6971	69.71%
CYP3A4 inhibition	-	0.8698	86.98%
CYP2C9 inhibition	+	0.6702	67.02%
CYP2C19 inhibition	+	0.8574	85.74%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	+	0.7733	77.33%
CYP2C8 inhibition	-	0.7271	72.71%
CYP inhibitory promiscuity	+	0.8141	81.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.4282	42.82%
Eye corrosion	+	0.9092	90.92%
Eye irritation	+	0.9935	99.35%
Skin irritation	+	0.7843	78.43%
Skin corrosion	-	0.7425	74.25%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6049	60.49%
Micronuclear	-	0.8673	86.73%
Hepatotoxicity	+	0.7307	73.07%
skin sensitisation	+	0.8573	85.73%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6520	65.20%
Acute Oral Toxicity (c)	III	0.8443	84.43%
Estrogen receptor binding	+	0.6701	67.01%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.6231	62.31%
Glucocorticoid receptor binding	-	0.7636	76.36%
Aromatase binding	+	0.8861	88.61%
PPAR gamma	+	0.8413	84.13%
Honey bee toxicity	-	0.7644	76.44%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.9706	97.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.19%	94.62%
CHEMBL2581	P07339	Cathepsin D	88.94%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.90%	90.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.28%	93.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.11%	95.56%

Plants that contains it

• Petiveria alliacea

Cross-Links

• PubChem: 10867
• LOTUS: LTS0180821
• wikiData: Q10374760