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

• ChemBase ID: 27647
• Molecular Formular: C11H11NO2S2
• Molecular Mass: 253.34054
• Monoisotopic Mass: 253.0231206
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OC)N=C=S
• Canonical SMILES: S=C=Nc1sc2c(c1C(=O)OC)CCCC2
• InChI: InChI=1S/C11H11NO2S2/c1-14-11(13)9-7-4-2-3-5-8(7)16-10(9)12-6-15/h2-5H2,1H3
• InChIKey: JKVSSDPOTCLFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03944540
• PubChem SID: 160990954
• PubChem CID: 4512760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.52968
• LogD (pH = 7.4): 4.52968
• Log P: 4.52968
• Molar Refractivity: 68.8322 cm^3
• Polarizability: 25.628057 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