11-thiatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

• ChemBase ID: 156631
• Molecular Formular: C16H10S
• Molecular Mass: 234.3156
• Monoisotopic Mass: 234.05032132
• SMILES: c1ccc2c(c1)ccc1c2c2ccccc2s1
• Canonical SMILES: c1ccc2c(c1)ccc1c2c2ccccc2s1
• InChI: InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-10H
• InChIKey: XZUMOEVHCZXMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-thiatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• IUPAC Traditional name: 11-thiatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• Synonyms: Benzo[b]naphtho[1,2-d]thiophene; 苯并[b]萘并[1,2-d]噻吩

Database IDs

• CAS Number: 205-43-6
• MDL Number: MFCD00215942
• Beilstein Number: 9635
• PubChem SID: 162250768; 24892189
• PubChem CID: 9151

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.93433
• LogD (pH = 7.4): 4.93433
• Log P: 4.93433
• Molar Refractivity: 72.0826 cm^3
• Polarizability: 31.899027 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C16H10S

DETAILS

Sigma Aldrich - BCR137R

Legal Information
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