thiomorpholine hydrochloride

• ChemBase ID: 152785
• Molecular Formular: C4H10ClNS
• Molecular Mass: 139.6469
• Monoisotopic Mass: 139.02224801
• SMILES: C1CSCCN1.Cl
• Canonical SMILES: C1CNCCS1.Cl
• InChI: InChI=1S/C4H9NS.ClH/c1-3-6-4-2-5-1;/h5H,1-4H2;1H
• InChIKey: QSJAHJYXDRUZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiomorpholine hydrochloride
• IUPAC Traditional name: thiomorpholine hydrochloride
• Synonyms: Thiomorpholine hydrochloride; 硫代吗啉 盐酸盐

Database IDs

• CAS Number: 5967-90-8
• EC Number: 227-757-1
• MDL Number: MFCD00043266
• Beilstein Number: 3908104
• PubChem SID: 162246928; 24889086
• PubChem CID: 3014410

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.9740584
• LogD (pH = 7.4): -1.7461941
• Log P: 0.16828029
• Molar Refractivity: 30.0535 cm^3
• Polarizability: 11.959456 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-177 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT)
• Empirical Formula (Hill Notation): C4H9NS · HCl

DETAILS

Sigma Aldrich - 88345

Packaging
5 g in glass bottle