2-({[cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 234071
• Molecular Formular: C11H19NO3S
• Molecular Mass: 245.33846
• Monoisotopic Mass: 245.10856447
• SMILES: C(=O)(N(C1CCCCC1)C)CSCC(=O)O
• Canonical SMILES: CN(C(=O)CSCC(=O)O)C1CCCCC1
• InChI: InChI=1S/C11H19NO3S/c1-12(9-5-3-2-4-6-9)10(13)7-16-8-11(14)15/h9H,2-8H2,1H3,(H,14,15)
• InChIKey: OBHLBCSJXQBZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: ({2-[cyclohexyl(methyl)amino]-2-oxoethyl}thio)acetic acid

Database IDs

• MDL Number: MFCD06356453
• PubChem SID: 164289981
• PubChem CID: 2497399

CALCULATED PROPERTIES

• Acid pKa: 4.299028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22889468
• LogD (pH = 7.4): -1.9671426
• Log P: 0.99655837
• Molar Refractivity: 63.9859 cm^3
• Polarizability: 25.091957 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%