3-(prop-2-yn-1-yl)thiolan-3-ol

• ChemBase ID: 235730
• Molecular Formular: C7H10OS
• Molecular Mass: 142.2187
• Monoisotopic Mass: 142.04523594
• SMILES: C(#C)CC1(CCSC1)O
• Canonical SMILES: C#CCC1(O)CSCC1
• InChI: InChI=1S/C7H10OS/c1-2-3-7(8)4-5-9-6-7/h1,8H,3-6H2
• InChIKey: CLSSLTXRTNOMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yl)thiolan-3-ol
• IUPAC Traditional name: 3-(prop-2-yn-1-yl)thiolan-3-ol
• Synonyms: 3-(prop-2-yn-1-yl)thiolan-3-ol

Database IDs

• MDL Number: MFCD22196441
• PubChem SID: 164291640
• PubChem CID: 71755573

CALCULATED PROPERTIES

• Acid pKa: 14.1020155
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.55872893
• LogD (pH = 7.4): 0.5587289
• Log P: 0.55872893
• Molar Refractivity: 40.2278 cm^3
• Polarizability: 15.4777 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.616

Product Information

• Purity: 95%