8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione

C14H20O3S — CID 71408670

IUPAC8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione
SMILESCCCC(=O)C1C(=O)CC2(CSCC2C)CC1=O
InChIInChI=1S/C14H20O3S/c1-3-4-10(15)13-11(16)5-14(6-12(13)17)8-18-7-9(14)2/h9,13H,3-8H2,1-2H3
InChIKeyILMCNWAPKHSSRX-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.27
Rot. Bonds3

About 8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione

8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione (PubChem CID 71408670) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione
PubChem CID71408670
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione
SMILESCCCC(=O)C1C(=O)CC2(CSCC2C)CC1=O
InChIInChI=1S/C14H20O3S/c1-3-4-10(15)13-11(16)5-14(6-12(13)17)8-18-7-9(14)2/h9,13H,3-8H2,1-2H3
InChIKeyILMCNWAPKHSSRX-UHFFFAOYSA-N
XLogP2.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butanoylcyclopentane-1,3-dione
CID 18504539
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione
CID 98389785
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
2-butanoyl-5-cyclododecylcyclohexane-1,3-dione
CID 71320662
2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione
CID 54412812
2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione
CID 52950763
2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione
CID 175109833
2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione
CID 54057903
methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
CID 6431773
8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione
CID 13252361

Frequently Asked Questions

What is the IUPAC name of 8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione (CID 71408670) is 8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione is CCCC(=O)C1C(=O)CC2(CSCC2C)CC1=O.
What is the InChIKey of 8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione?
The InChIKey is ILMCNWAPKHSSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-4-10(15)13-11(16)5-14(6-12(13)17)8-18-7-9(14)2/h9,13H,3-8H2,1-2H3.
What are the key properties of 8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione?
8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione has a molecular weight of 268.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butanoyl-4-methyl-2-thiaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 71408670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).