2-(methylsulfanylmethylcarbamoyl)benzoic acid

C10H11NO3S — CID 139597069

IUPAC2-(methylsulfanylmethylcarbamoyl)benzoic acid
SMILESCSCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H11NO3S/c1-15-6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeySGWJVILJVBVQPU-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.44
Rot. Bonds4

About 2-(methylsulfanylmethylcarbamoyl)benzoic acid

2-(methylsulfanylmethylcarbamoyl)benzoic acid (PubChem CID 139597069) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(methylsulfanylmethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(methylsulfanylmethylcarbamoyl)benzoic acid
PubChem CID139597069
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-(methylsulfanylmethylcarbamoyl)benzoic acid
SMILESCSCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H11NO3S/c1-15-6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeySGWJVILJVBVQPU-UHFFFAOYSA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethylcarbamoyl)benzoic acid?
The IUPAC name of 2-(methylsulfanylmethylcarbamoyl)benzoic acid (CID 139597069) is 2-(methylsulfanylmethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(methylsulfanylmethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(methylsulfanylmethylcarbamoyl)benzoic acid is CSCNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(methylsulfanylmethylcarbamoyl)benzoic acid?
The InChIKey is SGWJVILJVBVQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-15-6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(methylsulfanylmethylcarbamoyl)benzoic acid?
2-(methylsulfanylmethylcarbamoyl)benzoic acid has a molecular weight of 225.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethylcarbamoyl)benzoic acid is sourced from PubChem (CID 139597069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).