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

• ChemBase ID: 82507
• Molecular Formular: C10H13IO4S3
• Molecular Mass: 420.30729
• Monoisotopic Mass: 419.9020699
• SMILES: S(=O)(=O)(c1c(sc(c1I)C(=O)OC)SC)C(C)C
• Canonical SMILES: COC(=O)c1sc(c(c1I)S(=O)(=O)C(C)C)SC
• InChI: InChI=1S/C10H13IO4S3/c1-5(2)18(13,14)8-6(11)7(9(12)15-3)17-10(8)16-4/h5H,1-4H3
• InChIKey: JJVTWHIJTPKSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175202-13-8
• MDL Number: MFCD00085125
• PubChem SID: 162069626
• PubChem CID: 2778667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5308318
• LogD (pH = 7.4): 3.5308318
• Log P: 3.5308318
• Molar Refractivity: 83.2595 cm^3
• Polarizability: 33.47089 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true