6-ethynyl-4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran

• ChemBase ID: 293762
• Molecular Formular: C13H14S
• Molecular Mass: 202.31526
• Monoisotopic Mass: 202.08162145
• SMILES: CC1(C)CCSc2c1cc(C#C)cc2
• Canonical SMILES: C#Cc1ccc2c(c1)C(C)(C)CCS2
• InChI: InChI=1S/C13H14S/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-14-12/h1,5-6,9H,7-8H2,2-3H3
• InChIKey: KVHNVHGCQWNGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethynyl-4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran
• IUPAC Traditional name: 6-ethynyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran
• Synonyms: 6-Ethynyl-4,4-dimethylthiochroman

Database IDs

• CAS Number: 118292-06-1
• MDL Number: MFCD00902029
• PubChem SID: 180679293
• PubChem CID: 10932539

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7200437
• LogD (pH = 7.4): 3.7200437
• Log P: 3.7200437
• Molar Refractivity: 60.9727 cm^3
• Polarizability: 24.388987 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%