1-Methylpiperidine-4-thiol - ≥95% , CAS No.1072-99-7

CAS: 1072-99-7 Cat. No.: M1346403 Formula: C₆H₁₃NS Peso molecolare: 131.23 Numero EC: 826-653-9 PubChem CID: 14180391

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CN1CCC(CC1)S
• IUPAC Name: 1-methylpiperidine-4-thiol
• InChIKey: TXVSXWOWWHALFQ-UHFFFAOYSA-N
• INCHI: 1S/C6H13NS/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3
• Isomeri SMILES: CN1CCC(CC1)S
• PubChem CID: 14180391
• Peso molecolare: 131.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Trialkylamines Azacyclic compounds Alkylthiols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Alkylthiol - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 131.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 131.077 Da
• Monoisotopic Mass: 131.077 Da
• Topological Polar Surface Area: 4.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 66.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1