4-amino-1λ4-thian-1-one hydrochloride

• ChemBase ID: 246359
• Molecular Formular: C5H12ClNOS
• Molecular Mass: 169.67288
• Monoisotopic Mass: 169.03281269
• SMILES: S1(=O)CCC(CC1)N.Cl
• Canonical SMILES: NC1CCS(=O)CC1.Cl
• InChI: InChI=1S/C5H11NOS.ClH/c6-5-1-3-8(7)4-2-5;/h5H,1-4,6H2;1H
• InChIKey: MGKFRKPXZUOCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1λ^4-thian-1-one hydrochloride
• IUPAC Traditional name: 4-amino-1λ^4-thian-1-one hydrochloride
• Synonyms: 4-amino-1$l^{4}-thian-1-one hydrochloride

Database IDs

• MDL Number: MFCD15201592
• PubChem SID: 164302269
• PubChem CID: 71757968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.9117913
• LogD (pH = 7.4): -4.377942
• Log P: -1.8923094
• Molar Refractivity: 36.0516 cm^3
• Polarizability: 14.355868 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.292

Product Information

• Purity: 95%