Basic information
- CAS
102244-18-8- Standard SMILES
C=C(C)C#CC(C)(O)C(C)CSCCC(C)C- InChIKey
XRBMDVUHHPMDEZ-UHFFFAOYSA-N- Molecular formula
- C15H26OS
- Average molar mass
- 254.4 g/mol
- Monoisotopic mass
- 254.17043662
Names & identifiers
- Preferred name
- 6-Hepten-4-yn-3-ol, 1-((3-methylbutyl)thio)-2,3,6-trimethyl-
- IUPAC
- 2,3,6-trimethyl-1-(3-methylbutylsulfanyl)hept-6-en-4-yn-3-ol
Names & synonyms
BRN 55117022,5,6-Trimethyl-7-isopentylthiohept-1-en-3-yn-5-ol102244-18-81-((3-Methylbutyl)thio)-2,3,6-trimethyl-6-hepten-4-yn-3-ol6-HEPTEN-4-YN-3-OL, 1-((3-METHYLBUTYL)THIO)-2,3,6-TRIMETHYL-RefChem:308478DTXSID809072852,3,6-trimethyl-1-[(3-methylbutyl)sulfanyl]hept-6-en-4-yn-3-ol
Database identifiers
- CAS
102244-18-8- PubChem CID
- 59262
- DTXSID
DTXSID80907285
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 45.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 307
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…