methyl 2-isothiocyanato-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

• ChemBase ID: 27650
• Molecular Formular: C13H15NO2S2
• Molecular Mass: 281.3937
• Monoisotopic Mass: 281.05442073
• SMILES: c1(c(c2c(s1)CCCCCC2)C(=O)OC)N=C=S
• Canonical SMILES: S=C=Nc1sc2c(c1C(=O)OC)CCCCCC2
• InChI: InChI=1S/C13H15NO2S2/c1-16-13(15)11-9-6-4-2-3-5-7-10(9)18-12(11)14-8-17/h2-7H2,1H3
• InChIKey: RWSOHHLCOWETST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isothiocyanato-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-isothiocyanato-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• Synonyms: Methyl 2-isothiocyanato-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03945232
• PubChem SID: 160990957
• PubChem CID: 3251003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.418817
• LogD (pH = 7.4): 5.418817
• Log P: 5.418817
• Molar Refractivity: 78.0342 cm^3
• Polarizability: 29.299452 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false