methyl 2-{[(3-aminophenyl)methyl]sulfanyl}acetate

• ChemBase ID: 270322
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: C(=O)(OC)CSCc1cc(N)ccc1
• Canonical SMILES: COC(=O)CSCc1cccc(c1)N
• InChI: InChI=1S/C10H13NO2S/c1-13-10(12)7-14-6-8-3-2-4-9(11)5-8/h2-5H,6-7,11H2,1H3
• InChIKey: UXMVKLXTXBFPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(3-aminophenyl)methyl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[(3-aminophenyl)methyl]sulfanyl}acetate
• Synonyms: methyl 2-{[(3-aminophenyl)methyl]sulfanyl}acetate

Database IDs

• MDL Number: MFCD12092330
• PubChem SID: 164326232
• PubChem CID: 43617933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3062435
• LogD (pH = 7.4): 1.3276128
• Log P: 1.3278922
• Molar Refractivity: 59.2552 cm^3
• Polarizability: 22.663572 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.222

Product Information

• Purity: 95%