methyl 2-isothiocyanato-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 27648
• Molecular Formular: C12H13NO2S2
• Molecular Mass: 267.36712
• Monoisotopic Mass: 267.03877066
• SMILES: c1(c(sc2c1CCC(C2)C)N=C=S)C(=O)OC
• Canonical SMILES: S=C=Nc1sc2c(c1C(=O)OC)CCC(C2)C
• InChI: InChI=1S/C12H13NO2S2/c1-7-3-4-8-9(5-7)17-11(13-6-16)10(8)12(14)15-2/h7H,3-5H2,1-2H3
• InChIKey: HMLSGWSAVOKQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isothiocyanato-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-isothiocyanato-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Methyl 2-isothiocyanato-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03945145
• PubChem SID: 160990955
• PubChem CID: 4635987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8166986
• LogD (pH = 7.4): 4.8166986
• Log P: 4.8166986
• Molar Refractivity: 73.3808 cm^3
• Polarizability: 27.463099 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false