1-Pentanesulfenothioic acid

Details

• Internal ID: 55f3f15f-e4db-4ad7-8d8f-16162bfe2e56
• Taxonomy: Organosulfur compounds > Sulfenyl compounds
• IUPAC Name: 1-(disulfanyl)pentane
• SMILES (Canonical): CCCCCSS
• SMILES (Isomeric): CCCCCSS
• InChI: InChI=1S/C5H12S2/c1-2-3-4-5-7-6/h6H,2-5H2,1H3
• InChI Key: DPLYGYOSWLFGGY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂S₂
• Molecular Weight: 136.30 g/mol
• Exact Mass: 136.03804273 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70

Synonyms

• Pentyl hydrodisulfide
• 1-(Disulfanyl)pentane
• JTG2Q65NUC
• UNII-JTG2Q65NUC
• 86849-52-7
• PENTANE-1-DITHIOPEROXOL
• dithiaheptane
• 1-(disulanyl)pentane
• SCHEMBL87767
• C5H12S2
• DTXSID50611645
• CHEBI:173570
• Q63392692

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.51%	89.63%
CHEMBL240	Q12809	HERG	93.16%	89.76%
CHEMBL2581	P07339	Cathepsin D	90.16%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.35%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.32%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	85.92%	93.31%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.87%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.85%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.69%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	83.64%	87.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.47%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.04%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.56%	96.00%

Plants that contains it

• Allium schoenoprasum

Cross-Links

• PubChem: 21251947
• LOTUS: LTS0100918
• wikiData: Q63392692