2-[(2-sulfanylacetyl)amino]benzoate

C9H8NO3S- — CID 59656799

IUPAC2-[(2-sulfanylacetyl)amino]benzoate
SMILESO=C(CS)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C9H9NO3S/c11-8(5-14)10-7-4-2-1-3-6(7)9(12)13/h1-4,14H,5H2,(H,10,11)(H,12,13)/p-1
InChIKeyITVMSXWPDBWWFY-UHFFFAOYSA-M
MW210.23 g/mol
LogP-0.08
Rot. Bonds3

About 2-[(2-sulfanylacetyl)amino]benzoate

2-[(2-sulfanylacetyl)amino]benzoate (PubChem CID 59656799) has the molecular formula C9H8NO3S- and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-[(2-sulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Name2-[(2-sulfanylacetyl)amino]benzoate
PubChem CID59656799
Molecular FormulaC9H8NO3S-
Molecular Weight210.23 g/mol
Exact Mass210.02
IUPAC Name2-[(2-sulfanylacetyl)amino]benzoate
SMILESO=C(CS)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C9H9NO3S/c11-8(5-14)10-7-4-2-1-3-6(7)9(12)13/h1-4,14H,5H2,(H,10,11)(H,12,13)/p-1
InChIKeyITVMSXWPDBWWFY-UHFFFAOYSA-M
XLogP-0.08
TPSA69.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
CID 3574858
sodium 2-acetamidobenzoate
CID 23702638
2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate
CID 4097016
zinc bis(2-[(2-phenoxyacetyl)amino]benzoate)
CID 67733128
2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate
CID 45089232
2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
CID 4070363
2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate
CID 7127508
2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 6990965
zinc bis(2-benzamidobenzoate)
CID 67586546
2-[[(2R)-2-methylbutanoyl]amino]benzoate
CID 6978566
2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate
CID 7784504
2-[[5-oxo-5-(2,2,2-trifluoroethoxy)pentanoyl]amino]benzoate
CID 7791859

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfanylacetyl)amino]benzoate?
The IUPAC name of 2-[(2-sulfanylacetyl)amino]benzoate (CID 59656799) is 2-[(2-sulfanylacetyl)amino]benzoate.
What is the SMILES notation for 2-[(2-sulfanylacetyl)amino]benzoate?
The canonical SMILES for 2-[(2-sulfanylacetyl)amino]benzoate is O=C(CS)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[(2-sulfanylacetyl)amino]benzoate?
The InChIKey is ITVMSXWPDBWWFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO3S/c11-8(5-14)10-7-4-2-1-3-6(7)9(12)13/h1-4,14H,5H2,(H,10,11)(H,12,13)/p-1.
What are the key properties of 2-[(2-sulfanylacetyl)amino]benzoate?
2-[(2-sulfanylacetyl)amino]benzoate has a molecular weight of 210.23 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfanylacetyl)amino]benzoate is sourced from PubChem (CID 59656799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).