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

• ChemBase ID: 101710
• Molecular Formular: C12H13NO2S2
• Molecular Mass: 267.36712
• Monoisotopic Mass: 267.03877066
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OCC)N=C=S
• Canonical SMILES: CCOC(=O)c1c(N=C=S)sc2c1CCCC2
• InChI: InChI=1S/C12H13NO2S2/c1-2-15-12(14)10-8-5-3-4-6-9(8)17-11(10)13-7-16/h2-6H2,1H3
• InChIKey: UGKJYSQOLXXTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85716-87-6
• MDL Number: MFCD03086212
• PubChem SID: 162087606
• PubChem CID: 2779675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8864875
• LogD (pH = 7.4): 4.8864875
• Log P: 4.8864875
• Molar Refractivity: 73.5808 cm^3
• Polarizability: 27.46312 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%