4-(methylsulfanyl)piperidine hydrochloride

• ChemBase ID: 63069
• Molecular Formular: C6H14ClNS
• Molecular Mass: 167.70006
• Monoisotopic Mass: 167.05354813
• SMILES: N1CCC(SC)CC1.Cl
• Canonical SMILES: CSC1CCNCC1.Cl
• InChI: InChI=1S/C6H13NS.ClH/c1-8-6-2-4-7-5-3-6;/h6-7H,2-5H2,1H3;1H
• InChIKey: VXAYZGLCMOYQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(methylsulfanyl)piperidine hydrochloride
• Synonyms: 4-Methylthiopiperidine hydrochloride; 4-(Methylthio)piperidine hydrochloride

Database IDs

• CAS Number: 208245-70-9
• MDL Number: MFCD13188535
• PubChem SID: 162028808
• PubChem CID: 50998950

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.559901
• LogD (pH = 7.4): -1.8676785
• Log P: 0.65978175
• Molar Refractivity: 39.1465 cm^3
• Polarizability: 15.648511 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%