2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid

C9H15NO2S2 — CID 21154357

IUPAC2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid
SMILESCC(=O)NC(C(=S)S)C(C)(C)C(C)=O
InChIInChI=1S/C9H15NO2S2/c1-5(11)9(3,4)7(8(13)14)10-6(2)12/h7H,1-4H3,(H,10,12)(H,13,14)
InChIKeyLNSVKMXZTMEUMU-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.36
Rot. Bonds4

About 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid

2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid (PubChem CID 21154357) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid.

Molecular Properties

Compound Name2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid
PubChem CID21154357
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid
SMILESCC(=O)NC(C(=S)S)C(C)(C)C(C)=O
InChIInChI=1S/C9H15NO2S2/c1-5(11)9(3,4)7(8(13)14)10-6(2)12/h7H,1-4H3,(H,10,12)(H,13,14)
InChIKeyLNSVKMXZTMEUMU-UHFFFAOYSA-N
XLogP1.36
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,3-dimethyl-4-oxopentan-2-yl)acetamide
CID 20643032
2-acetamido-3,3-dimethylbutanoyl chloride
CID 130013927
N-(2,2,5-trimethyl-4-oxohexan-3-yl)acetamide
CID 147880102
2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid
CID 24757998
N-(1-phosphanyl-3-sulfanyl-1-sulfanylidenepropan-2-yl)acetamide
CID 89034866
2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate
CID 88922467
3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid
CID 139245361
cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate
CID 166106148
carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide
CID 88735839
carbamodithioic acid;N-hydroxyacetamide
CID 174762397
3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid
CID 139245360

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid?
The IUPAC name of 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid (CID 21154357) is 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid.
What is the SMILES notation for 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid?
The canonical SMILES for 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid is CC(=O)NC(C(=S)S)C(C)(C)C(C)=O.
What is the InChIKey of 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid?
The InChIKey is LNSVKMXZTMEUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-5(11)9(3,4)7(8(13)14)10-6(2)12/h7H,1-4H3,(H,10,12)(H,13,14).
What are the key properties of 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid?
2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid has a molecular weight of 233.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid is sourced from PubChem (CID 21154357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).