2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid

C7H9NO3S3 — CID 24757998

IUPAC2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid
SMILESCC(=O)NC(C(=O)O)C(S)(C=S)C=S
InChIInChI=1S/C7H9NO3S3/c1-4(9)8-5(6(10)11)7(14,2-12)3-13/h2-3,5,14H,1H3,(H,8,9)(H,10,11)
InChIKeyDGEUSUXNEZHYNG-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.24
Rot. Bonds5

About 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid

2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid (PubChem CID 24757998) has the molecular formula C7H9NO3S3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid
PubChem CID24757998
Molecular FormulaC7H9NO3S3
Molecular Weight251.35 g/mol
Exact Mass250.97
IUPAC Name2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid
SMILESCC(=O)NC(C(=O)O)C(S)(C=S)C=S
InChIInChI=1S/C7H9NO3S3/c1-4(9)8-5(6(10)11)7(14,2-12)3-13/h2-3,5,14H,1H3,(H,8,9)(H,10,11)
InChIKeyDGEUSUXNEZHYNG-UHFFFAOYSA-N
XLogP0.24
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic 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

3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid
CID 139245361
3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid
CID 139245360
(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
CID 100944737
2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid
CID 21154357
(2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide
CID 159680605
(2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid
CID 61143379
2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid
CID 158474519
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591
2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16775212
3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
CID 142441029
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467424

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid?
The IUPAC name of 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid (CID 24757998) is 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid.
What is the SMILES notation for 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid?
The canonical SMILES for 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid is CC(=O)NC(C(=O)O)C(S)(C=S)C=S.
What is the InChIKey of 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid?
The InChIKey is DGEUSUXNEZHYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S3/c1-4(9)8-5(6(10)11)7(14,2-12)3-13/h2-3,5,14H,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid?
2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid has a molecular weight of 251.35 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid is sourced from PubChem (CID 24757998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).