(3S)-3-methyl-5-oxopentanethioic S-acid

C6H10O2S — CID 22212583

IUPAC(3S)-3-methyl-5-oxopentanethioic S-acid
SMILESC[C@@H](CC=O)CC(=O)S
InChIInChI=1S/C6H10O2S/c1-5(2-3-7)4-6(8)9/h3,5H,2,4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyQUVNTBTWFCJDBB-YFKPBYRVSA-N
MW146.21 g/mol
LogP1.06
Rot. Bonds4

About (3S)-3-methyl-5-oxopentanethioic S-acid

(3S)-3-methyl-5-oxopentanethioic S-acid (PubChem CID 22212583) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is (3S)-3-methyl-5-oxopentanethioic S-acid.

Molecular Properties

Compound Name(3S)-3-methyl-5-oxopentanethioic S-acid
PubChem CID22212583
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name(3S)-3-methyl-5-oxopentanethioic S-acid
SMILESC[C@@H](CC=O)CC(=O)S
InChIInChI=1S/C6H10O2S/c1-5(2-3-7)4-6(8)9/h3,5H,2,4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyQUVNTBTWFCJDBB-YFKPBYRVSA-N
XLogP1.06
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'aldehyde', '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 (3S)-3-methyl-5-oxopentanethioic S-acid?
The IUPAC name of (3S)-3-methyl-5-oxopentanethioic S-acid (CID 22212583) is (3S)-3-methyl-5-oxopentanethioic S-acid.
What is the SMILES notation for (3S)-3-methyl-5-oxopentanethioic S-acid?
The canonical SMILES for (3S)-3-methyl-5-oxopentanethioic S-acid is C[C@@H](CC=O)CC(=O)S.
What is the InChIKey of (3S)-3-methyl-5-oxopentanethioic S-acid?
The InChIKey is QUVNTBTWFCJDBB-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10O2S/c1-5(2-3-7)4-6(8)9/h3,5H,2,4H2,1H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (3S)-3-methyl-5-oxopentanethioic S-acid?
(3S)-3-methyl-5-oxopentanethioic S-acid has a molecular weight of 146.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-5-oxopentanethioic S-acid is sourced from PubChem (CID 22212583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).