2-[(carbamoylmethyl)sulfanyl]acetic acid

• ChemBase ID: 255707
• Molecular Formular: C4H7NO3S
• Molecular Mass: 149.16828
• Monoisotopic Mass: 149.01466409
• SMILES: C(=O)(N)CSCC(=O)O
• Canonical SMILES: NC(=O)CSCC(=O)O
• InChI: InChI=1S/C4H7NO3S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)
• InChIKey: VUPWPHSXGCYTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamoylmethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(carbamoylmethyl)sulfanyl]acetic acid
• Synonyms: [(2-amino-2-oxoethyl)thio]acetic acid

Database IDs

• CAS Number: 13330-87-5
• MDL Number: MFCD00176327
• PubChem SID: 164311617
• PubChem CID: 356424

CALCULATED PROPERTIES

• Acid pKa: 3.9582388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7996793
• LogD (pH = 7.4): -4.4325953
• Log P: -1.2500643
• Molar Refractivity: 33.1783 cm^3
• Polarizability: 13.045608 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.241

Product Information

• Purity: 95%