3-sulfanylpropanoylcarbamic acid

C4H7NO3S — CID 87566225

IUPAC3-sulfanylpropanoylcarbamic acid
SMILESO=C(O)NC(=O)CCS
InChIInChI=1S/C4H7NO3S/c6-3(1-2-9)5-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
InChIKeyLGUQSOLFSGIAIP-UHFFFAOYSA-N
MW149.17 g/mol
LogP0.10
Rot. Bonds2

About 3-sulfanylpropanoylcarbamic acid

3-sulfanylpropanoylcarbamic acid (PubChem CID 87566225) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is 3-sulfanylpropanoylcarbamic acid.

Molecular Properties

Compound Name3-sulfanylpropanoylcarbamic acid
PubChem CID87566225
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Name3-sulfanylpropanoylcarbamic acid
SMILESO=C(O)NC(=O)CCS
InChIInChI=1S/C4H7NO3S/c6-3(1-2-9)5-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
InChIKeyLGUQSOLFSGIAIP-UHFFFAOYSA-N
XLogP0.10
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-sulfanylpropanoylcarbamic 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 3-sulfanylpropanoylcarbamic acid?
The IUPAC name of 3-sulfanylpropanoylcarbamic acid (CID 87566225) is 3-sulfanylpropanoylcarbamic acid.
What is the SMILES notation for 3-sulfanylpropanoylcarbamic acid?
The canonical SMILES for 3-sulfanylpropanoylcarbamic acid is O=C(O)NC(=O)CCS.
What is the InChIKey of 3-sulfanylpropanoylcarbamic acid?
The InChIKey is LGUQSOLFSGIAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S/c6-3(1-2-9)5-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8).
What are the key properties of 3-sulfanylpropanoylcarbamic acid?
3-sulfanylpropanoylcarbamic acid has a molecular weight of 149.17 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpropanoylcarbamic acid is sourced from PubChem (CID 87566225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).