2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione

C15H24O3S — CID 175109833

IUPAC2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(C(S)C(C)CC)CC1=O
InChIInChI=1S/C15H24O3S/c1-4-6-11(16)14-12(17)7-10(8-13(14)18)15(19)9(3)5-2/h9-10,14-15,19H,4-8H2,1-3H3
InChIKeyJVAPKZHGYAYAOL-UHFFFAOYSA-N
MW284.42 g/mol
LogP2.86
Rot. Bonds6

About 2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione

2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione (PubChem CID 175109833) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione
PubChem CID175109833
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(C(S)C(C)CC)CC1=O
InChIInChI=1S/C15H24O3S/c1-4-6-11(16)14-12(17)7-10(8-13(14)18)15(19)9(3)5-2/h9-10,14-15,19H,4-8H2,1-3H3
InChIKeyJVAPKZHGYAYAOL-UHFFFAOYSA-N
XLogP2.86
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-butanoylcyclopentane-1,3-dione
CID 18504539
2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione
CID 52950248
2-butanoyl-5-cyclododecylcyclohexane-1,3-dione
CID 71320662
2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione
CID 52950763
2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione
CID 54412812
(4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate
CID 70399869
3-butanoyl-1-methylazetidine-2,4-dione
CID 159141567
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
(2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid
CID 7099296
(2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 7392572
2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione
CID 86097074
8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione
CID 71408670

Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione?
The IUPAC name of 2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione (CID 175109833) is 2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione is CCCC(=O)C1C(=O)CC(C(S)C(C)CC)CC1=O.
What is the InChIKey of 2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione?
The InChIKey is JVAPKZHGYAYAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-4-6-11(16)14-12(17)7-10(8-13(14)18)15(19)9(3)5-2/h9-10,14-15,19H,4-8H2,1-3H3.
What are the key properties of 2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione?
2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione has a molecular weight of 284.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione is sourced from PubChem (CID 175109833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).