2-[({[(4-methylphenyl)methyl]carbamoyl}methyl)sulfanyl]acetic acid

• ChemBase ID: 41320
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: C(=O)(NCc1ccc(cc1)C)CSCC(=O)O
• Canonical SMILES: O=C(CSCC(=O)O)NCc1ccc(cc1)C
• InChI: InChI=1S/C12H15NO3S/c1-9-2-4-10(5-3-9)6-13-11(14)7-17-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: LBYCEDORBHAITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[(4-methylphenyl)methyl]carbamoyl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({[(4-methylphenyl)methyl]carbamoyl}methyl)sulfanyl]acetic acid
• Synonyms: 2-({2-[(4-methylbenzyl)amino]-2-oxoethyl}sulfanyl)acetic acid; 2-({2-[(4-Methylbenzyl)amino]-2-oxoethyl}sulfanyl) acetic acid

Database IDs

• CAS Number: 338421-46-8
• MDL Number: MFCD00202396
• PubChem SID: 162046083
• PubChem CID: 2763895

CALCULATED PROPERTIES

• Acid pKa: 4.064454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23620069
• LogD (pH = 7.4): -1.9094359
• Log P: 1.2115062
• Molar Refractivity: 67.7288 cm^3
• Polarizability: 26.105066 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%