2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid

C11H13NO4S2 — CID 82177740

IUPAC2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H13NO4S2/c1-7(11(13)14)18(15,16)6-8-2-4-9(5-3-8)10(12)17/h2-5,7H,6H2,1H3,(H2,12,17)(H,13,14)
InChIKeyBUJSPEMVSSCYEC-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.71
Rot. Bonds5

About 2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid

2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid (PubChem CID 82177740) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
PubChem CID82177740
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H13NO4S2/c1-7(11(13)14)18(15,16)6-8-2-4-9(5-3-8)10(12)17/h2-5,7H,6H2,1H3,(H2,12,17)(H,13,14)
InChIKeyBUJSPEMVSSCYEC-UHFFFAOYSA-N
XLogP0.71
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic 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-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid (CID 82177740) is 2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid?
The InChIKey is BUJSPEMVSSCYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-7(11(13)14)18(15,16)6-8-2-4-9(5-3-8)10(12)17/h2-5,7H,6H2,1H3,(H2,12,17)(H,13,14).
What are the key properties of 2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid?
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 82177740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).