4-methyl-2-oxopentanethioic S-acid

C6H10O2S — CID 172652004

IUPAC4-methyl-2-oxopentanethioic S-acid
SMILESCC(C)CC(=O)C(=O)S
InChIInChI=1S/C6H10O2S/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKeyFLEKYYHNHWIQPU-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.06
Rot. Bonds3

About 4-methyl-2-oxopentanethioic S-acid

4-methyl-2-oxopentanethioic S-acid (PubChem CID 172652004) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 4-methyl-2-oxopentanethioic S-acid.

Molecular Properties

Compound Name4-methyl-2-oxopentanethioic S-acid
PubChem CID172652004
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name4-methyl-2-oxopentanethioic S-acid
SMILESCC(C)CC(=O)C(=O)S
InChIInChI=1S/C6H10O2S/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKeyFLEKYYHNHWIQPU-UHFFFAOYSA-N
XLogP1.06
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-Mercapto-4-methyl-2-Pentanone
CID 88290
5-Mercapto-5-methyl-3-hexanone
CID 11332546
4-Methyl-3-sulfanylpentan-2-one
CID 19802217
4-Mercapto-4-methyl-2-hexanone
CID 11263567
5-Methyl 4-mercaptohexan-2-one
CID 6430710
2-methylpentanethioic S-acid
CID 18377876
2-oxopentanethioic S-acid
CID 20031708
Acetylthiopropionic acid
CID 21889543
2-Keto-methylthiobutyric acid
CID 87162555
4-Mercaptomethyl pentan-2-one
CID 91407597
5-Methyl-3-sulfanylhexan-2-one
CID 140544775
3-Keto-5-methylhexanoyl-[acyl-carrier-protein]
CID 129011269

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxopentanethioic S-acid?
The IUPAC name of 4-methyl-2-oxopentanethioic S-acid (CID 172652004) is 4-methyl-2-oxopentanethioic S-acid.
What is the SMILES notation for 4-methyl-2-oxopentanethioic S-acid?
The canonical SMILES for 4-methyl-2-oxopentanethioic S-acid is CC(C)CC(=O)C(=O)S.
What is the InChIKey of 4-methyl-2-oxopentanethioic S-acid?
The InChIKey is FLEKYYHNHWIQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9).
What are the key properties of 4-methyl-2-oxopentanethioic S-acid?
4-methyl-2-oxopentanethioic S-acid has a molecular weight of 146.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxopentanethioic S-acid is sourced from PubChem (CID 172652004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).