2,3,3a,4,7,7a-hexahydro-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 124506
• Molecular Formular: C8H12O2S
• Molecular Mass: 172.24468
• Monoisotopic Mass: 172.05580062
• SMILES: S1(=O)(=O)C2C(CC1)CC=CC2
• Canonical SMILES: O=S1(=O)CCC2C1CC=CC2
• InChI: InChI=1S/C8H12O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-2,7-8H,3-6H2
• InChIKey: NTHADLFTOIMHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3a,4,7,7a-hexahydro-1λ^6-benzothiophene-1,1-dione
• IUPAC Traditional name: 2,3,3a,4,7,7a-hexahydro-1λ^6-benzothiophene-1,1-dione
• Synonyms: 2,3,3a,4,7,7a-hexahydrobenzo[b]thiophene 1,1-dioxide

Database IDs

• PubChem SID: 162218859
• PubChem CID: 145271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48438472
• LogD (pH = 7.4): 0.48438472
• Log P: 0.48438472
• Molar Refractivity: 45.1548 cm^3
• Polarizability: 17.952278 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true