17-thiatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

• ChemBase ID: 156123
• Molecular Formular: C16H10S
• Molecular Mass: 234.3156
• Monoisotopic Mass: 234.05032132
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1s3
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)sc2c1cccc2
• InChI: InChI=1S/C16H10S/c1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16/h1-10H
• InChIKey: UWMISBRPSJFHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-thiatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
• IUPAC Traditional name: 17-thiatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
• Synonyms: Benzo[b]naphtho[2,3-d]thiophene; 苯并[b]萘并[2,3-d]噻吩

Database IDs

• CAS Number: 243-46-9
• MDL Number: MFCD00143667
• Beilstein Number: 157102
• PubChem SID: 24892188; 162250261
• PubChem CID: 9203

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: 31.896555 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 - BCR136R

Legal Information
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