4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carbonyl chloride

• ChemBase ID: 56811
• Molecular Formular: C15H21ClOS
• Molecular Mass: 284.84464
• Monoisotopic Mass: 284.10016397
• SMILES: c1(sc2c(c1)CCCCCCCCCC2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1)CCCCCCCCCC2
• InChI: InChI=1S/C15H21ClOS/c16-15(17)14-11-12-9-7-5-3-1-2-4-6-8-10-13(12)18-14/h11H,1-10H2
• InChIKey: SLEILXCAGLPUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carbonyl chloride
• IUPAC Traditional name: 4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carbonyl chloride
• Synonyms: 4,5,6,7,8,9,10,11,12,13-Decahydrocyclododeca-[b]thiophene-2-carbonyl chloride

Database IDs

• MDL Number: MFCD12197888
• PubChem SID: 162061574
• PubChem CID: 46779640

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3291454
• LogD (pH = 7.4): 6.3291454
• Log P: 6.3291454
• Molar Refractivity: 79.0889 cm^3
• Polarizability: 30.273079 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false