5-methyl-3-oxohexanethioic S-acid

C7H12O2S — CID 129011269

IUPAC5-methyl-3-oxohexanethioic S-acid
SMILESCC(C)CC(=O)CC(=O)S
InChIInChI=1S/C7H12O2S/c1-5(2)3-6(8)4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyBUWCYIMQOCVEPY-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.45
Rot. Bonds4

About 5-methyl-3-oxohexanethioic S-acid

5-methyl-3-oxohexanethioic S-acid (PubChem CID 129011269) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 5-methyl-3-oxohexanethioic S-acid.

Molecular Properties

Compound Name5-methyl-3-oxohexanethioic S-acid
PubChem CID129011269
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name5-methyl-3-oxohexanethioic S-acid
SMILESCC(C)CC(=O)CC(=O)S
InChIInChI=1S/C7H12O2S/c1-5(2)3-6(8)4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyBUWCYIMQOCVEPY-UHFFFAOYSA-N
XLogP1.45
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxohexanethioic S-acid?
The IUPAC name of 5-methyl-3-oxohexanethioic S-acid (CID 129011269) is 5-methyl-3-oxohexanethioic S-acid.
What is the SMILES notation for 5-methyl-3-oxohexanethioic S-acid?
The canonical SMILES for 5-methyl-3-oxohexanethioic S-acid is CC(C)CC(=O)CC(=O)S.
What is the InChIKey of 5-methyl-3-oxohexanethioic S-acid?
The InChIKey is BUWCYIMQOCVEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(2)3-6(8)4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 5-methyl-3-oxohexanethioic S-acid?
5-methyl-3-oxohexanethioic S-acid has a molecular weight of 160.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxohexanethioic S-acid is sourced from PubChem (CID 129011269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).