8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaen-19-one

• ChemBase ID: 287492
• Molecular Formular: C23H12OS
• Molecular Mass: 336.40578
• Monoisotopic Mass: 336.060886
• SMILES: O=c1c2c(cccc2)c2ccc3c4c(ccc1c24)c1c(s3)cccc1
• Canonical SMILES: O=c1c2ccccc2c2c3c1ccc1c3c(cc2)sc2c1cccc2
• InChI: InChI=1S/C23H12OS/c24-23-17-7-2-1-5-13(17)15-11-12-20-22-16(9-10-18(23)21(15)22)14-6-3-4-8-19(14)25-20/h1-12H
• InChIKey: NVNWZZLOQBHTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thiahexacyclo[10.10.2.0^2,^7.0^9,^2^3.0^1^3,^1^8.0^2^0,^2^4]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaen-19-one
• IUPAC Traditional name: 8-thiahexacyclo[10.10.2.0^2,^7.0^9,^2^3.0^1^3,^1^8.0^2^0,^2^4]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaen-19-one
• Synonyms: 14H-Anthra[2,1,9-mna]thioxanthen-14-one

Database IDs

• CAS Number: 16294-75-0
• MDL Number: MFCD00800439
• PubChem SID: 180673023
• PubChem CID: 85358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.958784
• LogD (pH = 7.4): 5.958784
• Log P: 5.958784
• Molar Refractivity: 103.9242 cm^3
• Polarizability: 43.743443 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%