thian-4-amine

• ChemBase ID: 92082
• Molecular Formular: C5H11NS
• Molecular Mass: 117.21254
• Monoisotopic Mass: 117.06122036
• SMILES: S1CCC(CC1)N
• Canonical SMILES: NC1CCSCC1
• InChI: InChI=1S/C5H11NS/c6-5-1-3-7-4-2-5/h5H,1-4,6H2
• InChIKey: RPIXOLUIHUFDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thian-4-amine
• IUPAC Traditional name: thian-4-amine
• Synonyms: tetrahydrothiopyran-4-ylamine; Tetrahydrothiopyran-4-ylamine; 4-Aminotetrahydro-2H-thiopyran

Database IDs

• CAS Number: 21926-00-1
• MDL Number: MFCD07371524
• PubChem SID: 162078780
• PubChem CID: 418807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8001432
• LogD (pH = 7.4): -2.4916692
• Log P: 0.22720137
• Molar Refractivity: 34.3719 cm^3
• Polarizability: 13.803318 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%