Methyl propenyl disulfide

Details

• Internal ID: 6fcbbb12-fbce-434b-a671-bef65c2b703c
• Taxonomy: Organosulfur compounds > Organic disulfides
• IUPAC Name: (E)-1-(methyldisulfanyl)prop-1-ene
• SMILES (Canonical): CC=CSSC
• SMILES (Isomeric): C/C=C/SSC
• InChI: InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3+
• InChI Key: FUDUFCLRGSEHAJ-ONEGZZNKSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈S₂
• Molecular Weight: 120.20 g/mol
• Exact Mass: 120.00674260 g/mol
• Topological Polar Surface Area (TPSA): 50.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Disulfide, methyl 1-propenyl
• Disulfide, methyl propenyl
• Methyl 1-propenyl disulfide
• Methyl trans-propenyl disulfide
• Methyl (E)-1-propenyl disulfide
• Methyl trans-1-propenyl disulfide
• trans-1-Propenyl methyl disulfide
• Disulfide, methyl propenyl, (E)-
• Disulfide, methyl (1E)-1-propenyl
• METHYL PROP-1-ENYL DISULFIDE
• Disulfide, methyl 1-propenyl, (E)-
• Methyl prop-1-enyl disulphide
• Methyldithio-1-propene
• 23838-19-9
• (E)-1-propenyl methyl disulfide
• UNII-U35908447Y
• FEMA No. 3576
• U35908447Y
• Methyl-1-propenyl disulphide
• 5905-47-5
• 1-(Methyldisulfanyl)-1-propene
• Methyl 1-propenyl persulfide
• Methyl-trans-propenyl disulfide
• SCHEMBL3505599
• Disulfide, methyl 1-propenyl, E
• FUDUFCLRGSEHAJ-ONEGZZNKSA-N
• FUDUFCLRGSEHAJ-UHFFFAOYSA-N
• DTXSID901020620
• Methyl[(E)-1-propenyl] persulfide
• (1E)-1-(Methyldithio)-1-propene
• Disulfide, methyl 1-propenyl, trans
• (1E)-1-(Methyldisulfanyl)-1-propene
• METHYL PROPENYL DISULFIDE [FHFI]
• Q27290624

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.6302	63.02%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5115	51.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9275	92.75%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9641	96.41%
CYP3A4 substrate	-	0.7457	74.57%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7896	78.96%
CYP3A4 inhibition	-	0.9028	90.28%
CYP2C9 inhibition	-	0.7903	79.03%
CYP2C19 inhibition	-	0.8034	80.34%
CYP2D6 inhibition	-	0.8959	89.59%
CYP1A2 inhibition	-	0.7485	74.85%
CYP2C8 inhibition	-	0.9804	98.04%
CYP inhibitory promiscuity	-	0.6979	69.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6400	64.00%
Eye corrosion	+	0.8799	87.99%
Eye irritation	+	0.9674	96.74%
Skin irritation	+	0.8423	84.23%
Skin corrosion	-	0.7261	72.61%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7192	71.92%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	+	0.7924	79.24%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6191	61.91%
Acute Oral Toxicity (c)	II	0.5787	57.87%
Estrogen receptor binding	-	0.8910	89.10%
Androgen receptor binding	-	0.9311	93.11%
Thyroid receptor binding	-	0.8274	82.74%
Glucocorticoid receptor binding	-	0.8592	85.92%
Aromatase binding	-	0.8559	85.59%
PPAR gamma	-	0.8862	88.62%
Honey bee toxicity	-	0.8062	80.62%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8082	80.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Allium cepa
• Allium sativum

Cross-Links

• PubChem: 5366552
• NPASS: NPC191235
• LOTUS: LTS0066757
• wikiData: Q27290624