6-(3-methylpentanoyl)thiocan-4-one

C13H22O2S — CID 59516737

IUPAC6-(3-methylpentanoyl)thiocan-4-one
SMILESCCC(C)CC(=O)C1CCSCCC(=O)C1
InChIInChI=1S/C13H22O2S/c1-3-10(2)8-13(15)11-4-6-16-7-5-12(14)9-11/h10-11H,3-9H2,1-2H3
InChIKeyWWIHFZGINIJZLP-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.09
Rot. Bonds4

About 6-(3-methylpentanoyl)thiocan-4-one

6-(3-methylpentanoyl)thiocan-4-one (PubChem CID 59516737) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 6-(3-methylpentanoyl)thiocan-4-one.

Molecular Properties

Compound Name6-(3-methylpentanoyl)thiocan-4-one
PubChem CID59516737
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name6-(3-methylpentanoyl)thiocan-4-one
SMILESCCC(C)CC(=O)C1CCSCCC(=O)C1
InChIInChI=1S/C13H22O2S/c1-3-10(2)8-13(15)11-4-6-16-7-5-12(14)9-11/h10-11H,3-9H2,1-2H3
InChIKeyWWIHFZGINIJZLP-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylpentanoyl)thiocan-4-one?
The IUPAC name of 6-(3-methylpentanoyl)thiocan-4-one (CID 59516737) is 6-(3-methylpentanoyl)thiocan-4-one.
What is the SMILES notation for 6-(3-methylpentanoyl)thiocan-4-one?
The canonical SMILES for 6-(3-methylpentanoyl)thiocan-4-one is CCC(C)CC(=O)C1CCSCCC(=O)C1.
What is the InChIKey of 6-(3-methylpentanoyl)thiocan-4-one?
The InChIKey is WWIHFZGINIJZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-3-10(2)8-13(15)11-4-6-16-7-5-12(14)9-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 6-(3-methylpentanoyl)thiocan-4-one?
6-(3-methylpentanoyl)thiocan-4-one has a molecular weight of 242.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylpentanoyl)thiocan-4-one is sourced from PubChem (CID 59516737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).