2-acetamido-2-methylpropanethioic S-acid

C6H11NO2S — CID 21485343

IUPAC2-acetamido-2-methylpropanethioic S-acid
SMILESCC(=O)NC(C)(C)C(=O)S
InChIInChI=1S/C6H11NO2S/c1-4(8)7-6(2,3)5(9)10/h1-3H3,(H,7,8)(H,9,10)
InChIKeyROHJXLJJKOUKIX-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.36
Rot. Bonds2

About 2-acetamido-2-methylpropanethioic S-acid

2-acetamido-2-methylpropanethioic S-acid (PubChem CID 21485343) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 2-acetamido-2-methylpropanethioic S-acid.

Molecular Properties

Compound Name2-acetamido-2-methylpropanethioic S-acid
PubChem CID21485343
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name2-acetamido-2-methylpropanethioic S-acid
SMILESCC(=O)NC(C)(C)C(=O)S
InChIInChI=1S/C6H11NO2S/c1-4(8)7-6(2,3)5(9)10/h1-3H3,(H,7,8)(H,9,10)
InChIKeyROHJXLJJKOUKIX-UHFFFAOYSA-N
XLogP0.36
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-acetamido-2-methylpropanethioic S-acid 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-acetamido-2-methylpropanethioic S-acid?
The IUPAC name of 2-acetamido-2-methylpropanethioic S-acid (CID 21485343) is 2-acetamido-2-methylpropanethioic S-acid.
What is the SMILES notation for 2-acetamido-2-methylpropanethioic S-acid?
The canonical SMILES for 2-acetamido-2-methylpropanethioic S-acid is CC(=O)NC(C)(C)C(=O)S.
What is the InChIKey of 2-acetamido-2-methylpropanethioic S-acid?
The InChIKey is ROHJXLJJKOUKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-4(8)7-6(2,3)5(9)10/h1-3H3,(H,7,8)(H,9,10).
What are the key properties of 2-acetamido-2-methylpropanethioic S-acid?
2-acetamido-2-methylpropanethioic S-acid has a molecular weight of 161.23 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-methylpropanethioic S-acid is sourced from PubChem (CID 21485343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).