2-[(cyclopropylmethyl)sulfanyl]acetic acid

• ChemBase ID: 33572
• Molecular Formular: C6H10O2S
• Molecular Mass: 146.2074
• Monoisotopic Mass: 146.04015056
• SMILES: C1CC1CSCC(=O)O
• Canonical SMILES: OC(=O)CSCC1CC1
• InChI: InChI=1S/C6H10O2S/c7-6(8)4-9-3-5-1-2-5/h5H,1-4H2,(H,7,8)
• InChIKey: CFMSTLLOVSMZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylmethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(cyclopropylmethyl)sulfanyl]acetic acid
• Synonyms: [(Cyclopropylmethyl)thio]acetic acid

Database IDs

• CAS Number: 959241-50-0
• MDL Number: MFCD09864608
• PubChem SID: 160996879
• PubChem CID: 25219287

CALCULATED PROPERTIES

• Acid pKa: 4.436697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.030797152
• LogD (pH = 7.4): -1.7924168
• Log P: 1.0670283
• Molar Refractivity: 37.1151 cm^3
• Polarizability: 14.660537 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false