Methyl propyl disulfide

Details

• Internal ID: c88ce796-6b6f-43ff-85a5-59a088dd45d5
• Taxonomy: Organosulfur compounds > Organic disulfides > Dialkyldisulfides
• IUPAC Name: 1-(methyldisulfanyl)propane
• SMILES (Canonical): CCCSSC
• SMILES (Isomeric): CCCSSC
• InChI: InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3
• InChI Key: PUCHCUYBORIUSM-UHFFFAOYSA-N
• Popularity: 86 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀S₂
• Molecular Weight: 122.30 g/mol
• Exact Mass: 122.02239267 g/mol
• Topological Polar Surface Area (TPSA): 50.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 2179-60-4
• 1-(Methyldisulfanyl)propane
• Disulfide, methyl propyl
• Methyldithiopropane
• 2,3-Dithiahexane
• Propyl methyl disulfide
• Methyl propyl disulphide
• Methyl n-propyl disulfide
• FEMA No. 3201
• 8M12K3FU0T
• Methylpropyldisulfide
• Propyl methyl persulfide
• 1-methyldisulfanylpropane
• 1-methyl-2-propyldisulfane
• UNII-8M12K3FU0T
• SCHEMBL441902
• 1-(Methyldisulfanyl)propane #
• Methyl propyl disulfide, 90%
• CCRIS 3268
• DTXSID8062234
• CHEBI:89629
• FEMA 3201
• PUCHCUYBORIUSM-UHFFFAOYSA-N
• HY-N7436
• EINECS 218-551-2
• MFCD00013400
• AKOS015897368
• METHYL PROPYL DISULFIDE [FHFI]
• Methyl propyl disulfide, >=95%, FG
• AI3-38157
• CS-0128937
• FT-0628798
• M1781
• D91531
• A815669
• J-014295
• Q27161826

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.7831	78.31%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.5378	53.78%
OATP2B1 inhibitior	-	0.8644	86.44%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9561	95.61%
P-glycoprotein inhibitior	-	0.9852	98.52%
P-glycoprotein substrate	-	0.9382	93.82%
CYP3A4 substrate	-	0.7391	73.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7426	74.26%
CYP3A4 inhibition	-	0.9594	95.94%
CYP2C9 inhibition	-	0.8547	85.47%
CYP2C19 inhibition	-	0.8526	85.26%
CYP2D6 inhibition	-	0.8720	87.20%
CYP1A2 inhibition	-	0.7177	71.77%
CYP2C8 inhibition	-	0.9673	96.73%
CYP inhibitory promiscuity	-	0.8140	81.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.7170	71.70%
Eye corrosion	+	0.9152	91.52%
Eye irritation	+	0.9695	96.95%
Skin irritation	+	0.6415	64.15%
Skin corrosion	-	0.9182	91.82%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7649	76.49%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.7477	74.77%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.6589	65.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.7006	70.06%
Acute Oral Toxicity (c)	III	0.6089	60.89%
Estrogen receptor binding	-	0.8410	84.10%
Androgen receptor binding	-	0.9349	93.49%
Thyroid receptor binding	-	0.7771	77.71%
Glucocorticoid receptor binding	-	0.9182	91.82%
Aromatase binding	-	0.9032	90.32%
PPAR gamma	-	0.8804	88.04%
Honey bee toxicity	-	0.9289	92.89%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8968	89.68%

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	86.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.62%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	83.94%	89.63%

Plants that contains it

• Allium ampeloprasum
• Allium cepa
• Allium chinense
• Allium macrostemon
• Allium sativum
• Aniba megaphylla
• Azadirachta indica
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Gardenia jasminoides
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Scurrula parasitica

Cross-Links

• PubChem: 16592
• NPASS: NPC137739
• LOTUS: LTS0023385
• wikiData: Q27161826