2-(benzylsulfanylcarbonylamino)benzoic acid

C15H13NO3S — CID 155166294

IUPAC2-(benzylsulfanylcarbonylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)SCc1ccccc1
InChIInChI=1S/C15H13NO3S/c17-14(18)12-8-4-5-9-13(12)16-15(19)20-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)(H,17,18)
InChIKeyLEFSYSHTXGKKOA-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.85
Rot. Bonds4

About 2-(benzylsulfanylcarbonylamino)benzoic acid

2-(benzylsulfanylcarbonylamino)benzoic acid (PubChem CID 155166294) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(benzylsulfanylcarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-(benzylsulfanylcarbonylamino)benzoic acid
PubChem CID155166294
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-(benzylsulfanylcarbonylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)SCc1ccccc1
InChIInChI=1S/C15H13NO3S/c17-14(18)12-8-4-5-9-13(12)16-15(19)20-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)(H,17,18)
InChIKeyLEFSYSHTXGKKOA-UHFFFAOYSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid
CID 155669391
S-benzyl N-phenylcarbamothioate
CID 11459176
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 54761803
CID 170843062
CID 170843062
CID 66717184
CID 66717184
4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
CID 155187973
2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid
CID 43353035
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 84554828
2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
CID 155166300
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylcarbonylamino)benzoic acid?
The IUPAC name of 2-(benzylsulfanylcarbonylamino)benzoic acid (CID 155166294) is 2-(benzylsulfanylcarbonylamino)benzoic acid.
What is the SMILES notation for 2-(benzylsulfanylcarbonylamino)benzoic acid?
The canonical SMILES for 2-(benzylsulfanylcarbonylamino)benzoic acid is O=C(Nc1ccccc1C(=O)O)SCc1ccccc1.
What is the InChIKey of 2-(benzylsulfanylcarbonylamino)benzoic acid?
The InChIKey is LEFSYSHTXGKKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-14(18)12-8-4-5-9-13(12)16-15(19)20-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)(H,17,18).
What are the key properties of 2-(benzylsulfanylcarbonylamino)benzoic acid?
2-(benzylsulfanylcarbonylamino)benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylcarbonylamino)benzoic acid is sourced from PubChem (CID 155166294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).