methyl 3-chloro-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 82506
• Molecular Formular: C10H13ClO4S3
• Molecular Mass: 328.85582
• Monoisotopic Mass: 327.96644958
• SMILES: S(=O)(=O)(c1c(sc(c1Cl)C(=O)OC)SC)C(C)C
• Canonical SMILES: COC(=O)c1sc(c(c1Cl)S(=O)(=O)C(C)C)SC
• InChI: InChI=1S/C10H13ClO4S3/c1-5(2)18(13,14)8-6(11)7(9(12)15-3)17-10(8)16-4/h5H,1-4H3
• InChIKey: OONHSMRZURYOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-chloro-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• Synonyms: Methyl 3-chloro-4-(isopropylsulphonyl)-5-(methylthio)thiophene-2-carboxylate

Database IDs

• CAS Number: 306935-21-7
• MDL Number: MFCD00085116
• PubChem SID: 162069625
• PubChem CID: 3424561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.205932
• LogD (pH = 7.4): 3.205932
• Log P: 3.205932
• Molar Refractivity: 74.7018 cm^3
• Polarizability: 30.124277 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143.5°C

Safety Information

• Storage Warning: Irritant