1,3-thiazinane-4-carboxylic acid hydrochloride

• ChemBase ID: 144033
• Molecular Formular: C5H10ClNO2S
• Molecular Mass: 183.6564
• Monoisotopic Mass: 183.01207725
• SMILES: C1CSCNC1C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCSCN1.Cl
• InChI: InChI=1S/C5H9NO2S.ClH/c7-5(8)4-1-2-9-3-6-4;/h4,6H,1-3H2,(H,7,8);1H
• InChIKey: PFKJMCMPMIGQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazinane-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1,3-thiazinane-4-carboxylic acid hydrochloride
• Synonyms: 1,3-Thiazinane-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD13193209
• PubChem SID: 162238250
• PubChem CID: 53398893

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.8090569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4767122
• LogD (pH = 7.4): -2.5507433
• Log P: -2.4761548
• Molar Refractivity: 35.5355 cm^3
• Polarizability: 14.363482 Å^3
• Polar Surface Area: 49.33 Å^2

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H10ClNO2S

DETAILS

Sigma Aldrich - CBR00886

Other Notes
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Legal Information
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