Diphenyl sulfide

Details

• Internal ID: 921d4d13-928d-4b59-96a7-320584511bbc
• Taxonomy: Organosulfur compounds > Thioethers > Aryl thioethers > Diarylthioethers
• IUPAC Name: phenylsulfanylbenzene
• SMILES (Canonical): C1=CC=C(C=C1)SC2=CC=CC=C2
• SMILES (Isomeric): C1=CC=C(C=C1)SC2=CC=CC=C2
• InChI: InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
• InChI Key: LTYMSROWYAPPGB-UHFFFAOYSA-N
• Popularity: 986 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀S
• Molecular Weight: 186.27 g/mol
• Exact Mass: 186.05032149 g/mol
• Topological Polar Surface Area (TPSA): 25.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Phenyl sulfide
• 139-66-2
• Benzene, 1,1'-thiobis-
• DIPHENYLSULFANE
• Diphenyl sulphide
• Diphenyl thioether
• Diphenylmercaptan
• Phenylthiobenzene
• Diphenylthiamethane
• Diphenyl monosulfide
• Diphenylsulfide
• Sulfide, diphenyl
• Diphenylsulphide
• 1,1'-Thiobis(benzene)
• (Phenylsulfanyl)benzene
• phenylsulfanylbenzene
• 1,1'-sulfanediyldibenzene
• NSC 4568
• PHENYLSULFIDE
• 1,1'-thiodibenzene
• C12H10S
• EINECS 205-371-4
• MFCD00003064
• UNII-B5P3Y93MNR
• B5P3Y93MNR
• AI3-10564
• DTXSID8044383
• CHEBI:38959
• NSC-4568
• phenyl-sulfide
• phenyl thioether
• Benzene,1'-thiobis-
• Ph2S
• SULFIDE,DIPHENYL
• Diphenyl sulfide, 98%
• WLN: RSR
• (Phenylsulfanyl)benzene #
• SCHEMBL452
• 1,1'-THIOBISBENZENE
• DIPHENYL SULFIDE [MI]
• CHEMBL219876
• Phenyl sulfide, glass distilled
• DTXCID6024383
• NSC4568
• Tox21_302182
• C12-H10-S
• STL481899
• AKOS000119955
• CS-W016890
• NCGC00255977-01
• AS-56727
• CAS-139-66-2
• LS-105885
• FT-0625287
• P0230
• EN300-21563
• D70243
• Diphenyl sulfide, PESTANAL(R), analytical standard
• Q-201557
• Q5806959
• Z104501894
• InChI=1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.9001	90.01%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4345	43.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9758	97.58%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6702	67.02%
P-glycoprotein inhibitior	-	0.9818	98.18%
P-glycoprotein substrate	-	0.9942	99.42%
CYP3A4 substrate	-	0.8434	84.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3508	35.08%
CYP3A4 inhibition	-	0.8154	81.54%
CYP2C9 inhibition	+	0.7733	77.33%
CYP2C19 inhibition	+	0.7273	72.73%
CYP2D6 inhibition	-	0.8922	89.22%
CYP1A2 inhibition	+	0.5394	53.94%
CYP2C8 inhibition	-	0.9316	93.16%
CYP inhibitory promiscuity	+	0.8944	89.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5306	53.06%
Carcinogenicity (trinary)	Non-required	0.4093	40.93%
Eye corrosion	+	0.8534	85.34%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8623	86.23%
Skin corrosion	-	0.8158	81.58%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7015	70.15%
Micronuclear	-	0.7699	76.99%
Hepatotoxicity	+	0.9926	99.26%
skin sensitisation	+	0.8905	89.05%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8881	88.81%
Estrogen receptor binding	+	0.5683	56.83%
Androgen receptor binding	-	0.6437	64.37%
Thyroid receptor binding	-	0.7110	71.10%
Glucocorticoid receptor binding	-	0.7855	78.55%
Aromatase binding	+	0.7113	71.13%
PPAR gamma	+	0.7411	74.11%
Honey bee toxicity	-	0.8794	87.94%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.9500	95.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	91.91%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.10%	93.81%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.74%	94.08%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 8766
• NPASS: NPC22627