17-thiatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

• ChemBase ID: 149112
• Molecular Formular: C16H10S
• Molecular Mass: 234.3156
• Monoisotopic Mass: 234.05032132
• SMILES: c1ccc2c(c1)ccc1c2sc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1sc3c(c1cc2)cccc3
• InChI: InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H
• InChIKey: YEUHHUCOSQOCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-thiatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
• IUPAC Traditional name: 17-thiatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
• Synonyms: Benzo[b]naphtho[2,1-d]thiophene; 1,2-Benzodiphenylene sulfide; 苯并[b]萘并[2,1-d]噻吩; 地托咪定

Database IDs

• CAS Number: 239-35-0
• EC Number: 205-948-0
• MDL Number: MFCD00010043
• PubChem SID: 24855289; 162243280
• PubChem CID: 9198

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: 31.902044 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C16H10S

DETAILS

Sigma Aldrich - 255122

General description
Rare constituent of coal tar.
Packaging
25 mg in glass bottle