methyl 2-{[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]sulfanyl}acetate

• ChemBase ID: 86359
• Molecular Formular: C12H19NO2S2
• Molecular Mass: 273.41476
• Monoisotopic Mass: 273.08572085
• SMILES: n1c(scc1C(C)(C)C)CCSCC(=O)OC
• Canonical SMILES: COC(=O)CSCCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C12H19NO2S2/c1-12(2,3)9-7-17-10(13-9)5-6-16-8-11(14)15-4/h7H,5-6,8H2,1-4H3
• InChIKey: YKPDMBCDDLCACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]sulfanyl}acetate
• Synonyms: methyl 2-({2-[4-(tert-butyl)-1,3-thiazol-2-yl]ethyl}thio)acetate

Database IDs

• MDL Number: MFCD01765019
• PubChem SID: 162073475
• PubChem CID: 2798603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0553055
• LogD (pH = 7.4): 3.0566792
• Log P: 3.0566967
• Molar Refractivity: 72.0835 cm^3
• Polarizability: 28.364439 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true