4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one

C13H22OS — CID 101345084

IUPAC4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one
SMILESCCCCCCSC1C=CC(=O)C1(C)C
InChIInChI=1S/C13H22OS/c1-4-5-6-7-10-15-12-9-8-11(14)13(12,2)3/h8-9,12H,4-7,10H2,1-3H3
InChIKeyAUJOCHCSYVTYJV-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.83
Rot. Bonds6

About 4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one

4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one (PubChem CID 101345084) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one
PubChem CID101345084
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one
SMILESCCCCCCSC1C=CC(=O)C1(C)C
InChIInChI=1S/C13H22OS/c1-4-5-6-7-10-15-12-9-8-11(14)13(12,2)3/h8-9,12H,4-7,10H2,1-3H3
InChIKeyAUJOCHCSYVTYJV-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-heptylsulfanylcyclohexan-1-one
CID 138676567
heptane;pyrrole-2,5-dione
CID 159979894
3-hexylsulfanyl-2,3-dihydrothiophene 1,1-dioxide
CID 3760753
2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde
CID 170689663
6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 86215421
1-amino-3-hexylsulfanyl-4-(5-iodopentylsulfanyl)pyrrolidine-2,5-dione
CID 118198604
1-decylsulfanylpyrrolidine-2,5-dione
CID 13352145
2-ethyl-2-hydroxy-7-[(1R,2S)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 57209542
hexylsulfanylcyclopentane
CID 534970
3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butanal
CID 134247335
3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one
CID 73263515
1-tetracosylsulfanyloctacosane
CID 87077758

Frequently Asked Questions

What is the IUPAC name of 4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one?
The IUPAC name of 4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one (CID 101345084) is 4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for 4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one?
The canonical SMILES for 4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one is CCCCCCSC1C=CC(=O)C1(C)C.
What is the InChIKey of 4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one?
The InChIKey is AUJOCHCSYVTYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-4-5-6-7-10-15-12-9-8-11(14)13(12,2)3/h8-9,12H,4-7,10H2,1-3H3.
What are the key properties of 4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one?
4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one has a molecular weight of 226.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 101345084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).