2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide

C12H19N3O6S2 — CID 88798727

IUPAC2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide
SMILESCC(=O)NC(=O)CS.CC(=O)NC(=O)CSCC(=O)NC(C)=O
InChIInChI=1S/C8H12N2O4S.C4H7NO2S/c1-5(11)9-7(13)3-15-4-8(14)10-6(2)12;1-3(6)5-4(7)2-8/h3-4H2,1-2H3,(H,9,11,13)(H,10,12,14);8H,2H2,1H3,(H,5,6,7)
InChIKeyZVVGBGYSCSXEPK-UHFFFAOYSA-N
MW365.43 g/mol
LogP-1.38
Rot. Bonds5

About 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide

2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide (PubChem CID 88798727) has the molecular formula C12H19N3O6S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide.

Molecular Properties

Compound Name2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide
PubChem CID88798727
Molecular FormulaC12H19N3O6S2
Molecular Weight365.43 g/mol
Exact Mass365.07
IUPAC Name2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide
SMILESCC(=O)NC(=O)CS.CC(=O)NC(=O)CSCC(=O)NC(C)=O
InChIInChI=1S/C8H12N2O4S.C4H7NO2S/c1-5(11)9-7(13)3-15-4-8(14)10-6(2)12;1-3(6)5-4(7)2-8/h3-4H2,1-2H3,(H,9,11,13)(H,10,12,14);8H,2H2,1H3,(H,5,6,7)
InChIKeyZVVGBGYSCSXEPK-UHFFFAOYSA-N
XLogP-1.38
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide?
The IUPAC name of 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide (CID 88798727) is 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide.
What is the SMILES notation for 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide?
The canonical SMILES for 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide is CC(=O)NC(=O)CS.CC(=O)NC(=O)CSCC(=O)NC(C)=O.
What is the InChIKey of 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide?
The InChIKey is ZVVGBGYSCSXEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S.C4H7NO2S/c1-5(11)9-7(13)3-15-4-8(14)10-6(2)12;1-3(6)5-4(7)2-8/h3-4H2,1-2H3,(H,9,11,13)(H,10,12,14);8H,2H2,1H3,(H,5,6,7).
What are the key properties of 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide?
2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide has a molecular weight of 365.43 g/mol, XLogP of -1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-2-oxoethyl)sulfanyl-N-acetylacetamide;N-acetyl-2-sulfanylacetamide is sourced from PubChem (CID 88798727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).