2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one

C14H22O2S — CID 788397

IUPAC2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(SCC)CC(C)(C)CC1=O
InChIInChI=1S/C14H22O2S/c1-5-7-10(15)13-11(16)8-14(3,4)9-12(13)17-6-2/h5-9H2,1-4H3
InChIKeyHSBHRTIMJLNKLC-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.75
Rot. Bonds5

About 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one

2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 788397) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one
PubChem CID788397
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(SCC)CC(C)(C)CC1=O
InChIInChI=1S/C14H22O2S/c1-5-7-10(15)13-11(16)8-14(3,4)9-12(13)17-6-2/h5-9H2,1-4H3
InChIKeyHSBHRTIMJLNKLC-UHFFFAOYSA-N
XLogP3.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one (CID 788397) is 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one is CCCC(=O)C1=C(SCC)CC(C)(C)CC1=O.
What is the InChIKey of 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is HSBHRTIMJLNKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-5-7-10(15)13-11(16)8-14(3,4)9-12(13)17-6-2/h5-9H2,1-4H3.
What are the key properties of 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one?
2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 254.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 788397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).