decyl sulfanylformate

• ChemBase ID: 6287
• Molecular Formular: C11H22O2S
• Molecular Mass: 218.35618
• Monoisotopic Mass: 218.13405094
• SMILES: CCCCCCCCCCOC(=O)S
• Canonical SMILES: CCCCCCCCCCOC(=O)S
• InChI: InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)
• InChIKey: RFWUWWWJCLPVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl sulfanylformate
• IUPAC Traditional name: decyl sulfanylformate
• Synonyms: O-DECYL HYDROGEN THIOCARBONATE

Database IDs

• PubChem SID: 162103364
• PubChem CID: 14812933

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9959326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7749405
• LogD (pH = 7.4): 3.7580097
• Log P: 4.9007707
• Molar Refractivity: 62.1607 cm^3
• Polarizability: 24.866169 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.54
• LOG S: -4.67
• Solubility (Water): 4.71e-03 g/l

DETAILS

DrugBank - DB08684

Drug information: experimental