2,3,6-Trimethyl-1-(propylsulfanyl)hept-6-en-4-yn-3-ol

HCID 53833

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Basic information

CAS: 77922-38-4
Standard SMILES: C=C(C)C#CC(C)(O)C(C)CSCCC
InChIKey: CMSMZGJTFJRLFO-UHFFFAOYSA-N
Molecular formula: C13H22OS
Average molar mass: 226.38 g/mol
Monoisotopic mass: 226.13913649

Names & identifiers

Preferred name: 2,3,6-Trimethyl-1-(propylsulfanyl)hept-6-en-4-yn-3-ol
IUPAC: 2,3,6-trimethyl-1-propylsulfanylhept-6-en-4-yn-3-ol

Names & synonyms

77922-38-4DTXSID609991232,3,6-Trimethyl-1-(propylsulfanyl)hept-6-en-4-yn-3-olRefChem:1059258DTXCID901426098BRN 43895282,5,6-Trimethyl-7-propylthiohept-1-en-3-yn-5-ol1-(Propylthio)-2,3,6-trimethyl-6-hepten-4-yn-3-ol6-HEPTEN-4-YN-3-OL, 1-(PROPYLTHIO)-2,3,6-TRIMETHYL-

Database identifiers

CAS: 77922-38-4
PubChem CID: 53833
DTXSID: DTXSID60999123

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 45.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 15
Formal charge: 0
Complexity: 271

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