Allyl methyl trisulfide

Details

• Internal ID: 13e583b2-b17e-4d3d-9e50-495ff0b2dc7c
• Taxonomy: Organosulfur compounds > Organic trisulfides
• IUPAC Name: 3-(methyltrisulfanyl)prop-1-ene
• SMILES (Canonical): CSSSCC=C
• SMILES (Isomeric): CSSSCC=C
• InChI: InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3
• InChI Key: JGMPRNFEEAJLAJ-UHFFFAOYSA-N
• Popularity: 130 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈S₃
• Molecular Weight: 152.30 g/mol
• Exact Mass: 151.97881378 g/mol
• Topological Polar Surface Area (TPSA): 75.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 34135-85-8
• Trisulfide, methyl 2-propenyl
• Methyl allyl trisulfide
• Allyl methyl trisulphide
• 3-(methyltrisulfanyl)prop-1-ene
• Methyl 2-propenyl trisulfide
• Methylallyl trisulfide
• 1-Allyl-3-methyltrisulfane
• Trisulfide, allyl methyl
• FEMA No. 3253
• CCRIS 3265
• Methyl allyl trisulphide
• EINECS 251-843-8
• UNII-983O8ZL28A
• 983O8ZL28A
• Methyl-2-propenyl trisulfide
• 4,5,6-Trithia-1-heptene
• SCHEMBL534079
• 3-(methyltrisulfanyl)-1-propene
• DTXSID30187717
• JGMPRNFEEAJLAJ-UHFFFAOYSA-N
• 3-methylsulfanyldisulfanylprop-1-ene
• METHYL ALLYL TRISULFIDE [MI]
• ALLYL METHYL TRISULFIDE [FHFI]
• 1-methyl-3-(prop-2-en-1-yl)trisulfane
• HY-134900
• LS-157723
• CS-0163777
• FT-0652398
• A822088
• Q27272080

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9776	97.76%
Caco-2	+	0.5078	50.78%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.3908	39.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9044	90.44%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9425	94.25%
P-glycoprotein inhibitior	-	0.9828	98.28%
P-glycoprotein substrate	-	0.9583	95.83%
CYP3A4 substrate	-	0.6562	65.62%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.9448	94.48%
CYP2C9 inhibition	-	0.7781	77.81%
CYP2C19 inhibition	-	0.7541	75.41%
CYP2D6 inhibition	-	0.8972	89.72%
CYP1A2 inhibition	-	0.6933	69.33%
CYP2C8 inhibition	-	0.9417	94.17%
CYP inhibitory promiscuity	-	0.6814	68.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7182	71.82%
Carcinogenicity (trinary)	Non-required	0.5639	56.39%
Eye corrosion	+	0.8586	85.86%
Eye irritation	+	0.9291	92.91%
Skin irritation	+	0.7007	70.07%
Skin corrosion	+	0.5763	57.63%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7619	76.19%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.5813	58.13%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.8075	80.75%
Acute Oral Toxicity (c)	II	0.5179	51.79%
Estrogen receptor binding	-	0.8276	82.76%
Androgen receptor binding	-	0.8963	89.63%
Thyroid receptor binding	-	0.7165	71.65%
Glucocorticoid receptor binding	-	0.8361	83.61%
Aromatase binding	-	0.8839	88.39%
PPAR gamma	-	0.8123	81.23%
Honey bee toxicity	-	0.6709	67.09%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9197	91.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	91.58%	83.82%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.98%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.47%	96.09%

Plants that contains it

• Allium chinense
• Allium macrochaetum
• Allium macrostemon
• Allium sativum
• Allium victorialis
• Aniba megaphylla
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Herbertus sakuraii
• Mansoa alliacea
• Nauclea latifolia
• Orthopappus angustifolius
• Scurrula parasitica

Cross-Links

• PubChem: 61926
• NPASS: NPC196733
• LOTUS: LTS0190743
• wikiData: Q27272080