Dipropyl disulfide

Details

• Internal ID: 8018f3ec-e97e-4b0a-b783-d63a79a2a3b2
• Taxonomy: Organosulfur compounds > Organic disulfides > Dialkyldisulfides
• IUPAC Name: 1-(propyldisulfanyl)propane
• SMILES (Canonical): CCCSSCCC
• SMILES (Isomeric): CCCSSCCC
• InChI: InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
• InChI Key: ALVPFGSHPUPROW-UHFFFAOYSA-N
• Popularity: 371 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄S₂
• Molecular Weight: 150.30 g/mol
• Exact Mass: 150.05369279 g/mol
• Topological Polar Surface Area (TPSA): 50.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• Propyl disulfide
• 629-19-6
• Disulfide, dipropyl
• n-Propyl disulfide
• Di-n-propyl disulfide
• 1-(Propyldisulfanyl)propane
• 4,5-DITHIAOCTANE
• Dipropyl disulphide
• Propyldithiopropane
• 1,1'-dithiodipropane
• FEMA No. 3228
• NSC 75122
• Di-n-propyldisulfide
• 1,2-dipropyldisulfane
• EINECS 211-079-8
• UNII-I7K169J70F
• AI3-37201
• DTXSID2022096
• I7K169J70F
• NSC-75122
• n-propyldisulfide
• Dipropyl persulfide
• n-Propyl-disulfide
• MFCD00009378
• 1-propyldisulfanylpropane
• 1-propyldisulfanyl-propane
• Dipropyl disulfide, 98%
• SCHEMBL113363
• DTXCID302096
• PROPYL DISULFIDE [FHFI]
• (n-C3H7S)2
• CHEBI:45758
• FEMA 3228
• Propyl disulfide, >=97%, FG
• NSC75122
• Tox21_301499
• NSC797350
• FEMA NO. 4577, DIPROPYL-
• AKOS015897437
• NSC-797350
• NCGC00255274-01
• AS-56755
• CAS-629-19-6
• LS-63086
• LS-98348
• CS-0259501
• D0932
• FT-0625200
• C08373
• E79213
• EN300-7352631
• A834090
• Q1227317
• InChI=1/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.9313	93.13%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.4951	49.51%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9488	94.88%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9357	93.57%
P-glycoprotein inhibitior	-	0.9726	97.26%
P-glycoprotein substrate	-	0.9657	96.57%
CYP3A4 substrate	-	0.7867	78.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7426	74.26%
CYP3A4 inhibition	-	0.8980	89.80%
CYP2C9 inhibition	-	0.8208	82.08%
CYP2C19 inhibition	-	0.8227	82.27%
CYP2D6 inhibition	-	0.8557	85.57%
CYP1A2 inhibition	-	0.7570	75.70%
CYP2C8 inhibition	-	0.9882	98.82%
CYP inhibitory promiscuity	-	0.6886	68.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5670	56.70%
Eye corrosion	+	0.9661	96.61%
Eye irritation	+	0.9917	99.17%
Skin irritation	-	0.5398	53.98%
Skin corrosion	-	0.9718	97.18%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5925	59.25%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.6384	63.84%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.7168	71.68%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.6411	64.11%
Acute Oral Toxicity (c)	III	0.7024	70.24%
Estrogen receptor binding	-	0.9011	90.11%
Androgen receptor binding	-	0.8591	85.91%
Thyroid receptor binding	-	0.6273	62.73%
Glucocorticoid receptor binding	-	0.9090	90.90%
Aromatase binding	-	0.9048	90.48%
PPAR gamma	-	0.8544	85.44%
Honey bee toxicity	-	0.9394	93.94%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9719	97.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.46%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	87.19%	89.63%
CHEMBL2581	P07339	Cathepsin D	85.85%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	80.72%	95.93%

Plants that contains it

• Allium ampeloprasum
• Allium cepa
• Allium fistulosum
• Allium sativum
• Allium schoenoprasum
• Allium vineale
• Angelica pubescens
• Aniba megaphylla
• Azadirachta indica
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Ferula fukanensis
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Petiveria alliacea
• Scurrula parasitica

Cross-Links

• PubChem: 12377
• NPASS: NPC293804
• LOTUS: LTS0151977
• wikiData: Q1227317