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

• ChemBase ID: 27651
• Molecular Formular: C14H17NO2S2
• Molecular Mass: 295.42028
• Monoisotopic Mass: 295.07007079
• SMILES: c1(c(c2c(s1)CCCCCC2)C(=O)OCC)N=C=S
• Canonical SMILES: CCOC(=O)c1c(N=C=S)sc2c1CCCCCC2
• InChI: InChI=1S/C14H17NO2S2/c1-2-17-14(16)12-10-7-5-3-4-6-8-11(10)19-13(12)15-9-18/h2-8H2,1H3
• InChIKey: JWULXKRZRPIJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04058683
• PubChem SID: 160990958
• PubChem CID: 17374020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7756248
• LogD (pH = 7.4): 5.7756248
• Log P: 5.7756248
• Molar Refractivity: 82.7828 cm^3
• Polarizability: 31.13691 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false