[(2-phenylpropan-2-yl)sulfanyl](piperidin-1-yl)methanone

• ChemBase ID: 156974
• Molecular Formular: C15H21NOS
• Molecular Mass: 263.39834
• Monoisotopic Mass: 263.1343853
• SMILES: CC(C)(c1ccccc1)SC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)SC(c1ccccc1)(C)C
• InChI: InChI=1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
• InChIKey: BWUPSGJXXPATLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-phenylpropan-2-yl)sulfanyl](piperidin-1-yl)methanone
• IUPAC Traditional name: dimepiperate
• Synonyms: S-(1-Methyl-1-phenylethyl)-1-piperidinecarbothioate; Dimepiperate; S-(1-甲基-1-苯乙基)-1-哌啶硫代甲酸酯; 哌草丹

Database IDs

• CAS Number: 61432-55-1
• EC Number: 262-784-2
• MDL Number: MFCD00274592
• PubChem SID: 162251111
• PubChem CID: 91679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7516415
• LogD (pH = 7.4): 3.7516415
• Log P: 3.7516415
• Molar Refractivity: 78.1378 cm^3
• Polarizability: 30.494865 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TM5958000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H21NOS

DETAILS

Sigma Aldrich - 33943

Legal Information
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