2-(4-aminobenzenecarbothioyl)sulfanylacetic acid

C9H9NO2S2 — CID 54194572

IUPAC2-(4-aminobenzenecarbothioyl)sulfanylacetic acid
SMILESNc1ccc(C(=S)SCC(=O)O)cc1
InChIInChI=1S/C9H9NO2S2/c10-7-3-1-6(2-4-7)9(13)14-5-8(11)12/h1-4H,5,10H2,(H,11,12)
InChIKeyPKWVKVGEJIXDTP-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.76
Rot. Bonds3

About 2-(4-aminobenzenecarbothioyl)sulfanylacetic acid

2-(4-aminobenzenecarbothioyl)sulfanylacetic acid (PubChem CID 54194572) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(4-aminobenzenecarbothioyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-aminobenzenecarbothioyl)sulfanylacetic acid
PubChem CID54194572
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Name2-(4-aminobenzenecarbothioyl)sulfanylacetic acid
SMILESNc1ccc(C(=S)SCC(=O)O)cc1
InChIInChI=1S/C9H9NO2S2/c10-7-3-1-6(2-4-7)9(13)14-5-8(11)12/h1-4H,5,10H2,(H,11,12)
InChIKeyPKWVKVGEJIXDTP-UHFFFAOYSA-N
XLogP1.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobenzenecarbothioyl)sulfanylacetic acid?
The IUPAC name of 2-(4-aminobenzenecarbothioyl)sulfanylacetic acid (CID 54194572) is 2-(4-aminobenzenecarbothioyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-aminobenzenecarbothioyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-aminobenzenecarbothioyl)sulfanylacetic acid is Nc1ccc(C(=S)SCC(=O)O)cc1.
What is the InChIKey of 2-(4-aminobenzenecarbothioyl)sulfanylacetic acid?
The InChIKey is PKWVKVGEJIXDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c10-7-3-1-6(2-4-7)9(13)14-5-8(11)12/h1-4H,5,10H2,(H,11,12).
What are the key properties of 2-(4-aminobenzenecarbothioyl)sulfanylacetic acid?
2-(4-aminobenzenecarbothioyl)sulfanylacetic acid has a molecular weight of 227.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobenzenecarbothioyl)sulfanylacetic acid is sourced from PubChem (CID 54194572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).