5-(1,3-dioxolan-2-yl)furan-2-carbothioamide

• ChemBase ID: 237111
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: o1c(C(=S)N)ccc1C1OCCO1
• Canonical SMILES: NC(=S)c1ccc(o1)C1OCCO1
• InChI: InChI=1S/C8H9NO3S/c9-7(13)5-1-2-6(12-5)8-10-3-4-11-8/h1-2,8H,3-4H2,(H2,9,13)
• InChIKey: NSPRPXLRDLRCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dioxolan-2-yl)furan-2-carbothioamide
• IUPAC Traditional name: 5-(1,3-dioxolan-2-yl)furan-2-carbothioamide
• Synonyms: 5-(1,3-dioxolan-2-yl)furan-2-carbothioamide

Database IDs

• MDL Number: MFCD22391925
• PubChem SID: 164293021
• PubChem CID: 71755864

CALCULATED PROPERTIES

• Acid pKa: 12.107539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67715794
• LogD (pH = 7.4): 0.6771654
• Log P: 0.6771578
• Molar Refractivity: 50.7749 cm^3
• Polarizability: 19.619354 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%