2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one

C13H20OS — CID 123651437

IUPAC2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one
SMILESC=C(SC(C)C#CC(C)(C)C)C(=O)CC
InChIInChI=1S/C13H20OS/c1-7-12(14)11(3)15-10(2)8-9-13(4,5)6/h10H,3,7H2,1-2,4-6H3
InChIKeyHRUHFZHAFMCQNG-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.65
Rot. Bonds4

About 2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one

2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one (PubChem CID 123651437) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one.

Molecular Properties

Compound Name2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one
PubChem CID123651437
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one
SMILESC=C(SC(C)C#CC(C)(C)C)C(=O)CC
InChIInChI=1S/C13H20OS/c1-7-12(14)11(3)15-10(2)8-9-13(4,5)6/h10H,3,7H2,1-2,4-6H3
InChIKeyHRUHFZHAFMCQNG-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one?
The IUPAC name of 2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one (CID 123651437) is 2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one.
What is the SMILES notation for 2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one?
The canonical SMILES for 2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one is C=C(SC(C)C#CC(C)(C)C)C(=O)CC.
What is the InChIKey of 2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one?
The InChIKey is HRUHFZHAFMCQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-7-12(14)11(3)15-10(2)8-9-13(4,5)6/h10H,3,7H2,1-2,4-6H3.
What are the key properties of 2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one?
2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one has a molecular weight of 224.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one is sourced from PubChem (CID 123651437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).