2-amino-4-ethanethioylbenzoic acid

C9H9NO2S — CID 174647999

IUPAC2-amino-4-ethanethioylbenzoic acid
SMILESCC(=S)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C9H9NO2S/c1-5(13)6-2-3-7(9(11)12)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
InChIKeyOPJPPOQDJNCJJS-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.70
Rot. Bonds2

About 2-amino-4-ethanethioylbenzoic acid

2-amino-4-ethanethioylbenzoic acid (PubChem CID 174647999) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-amino-4-ethanethioylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-ethanethioylbenzoic acid
PubChem CID174647999
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-amino-4-ethanethioylbenzoic acid
SMILESCC(=S)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C9H9NO2S/c1-5(13)6-2-3-7(9(11)12)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
InChIKeyOPJPPOQDJNCJJS-UHFFFAOYSA-N
XLogP1.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 172796646
CID 172796646

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethanethioylbenzoic acid?
The IUPAC name of 2-amino-4-ethanethioylbenzoic acid (CID 174647999) is 2-amino-4-ethanethioylbenzoic acid.
What is the SMILES notation for 2-amino-4-ethanethioylbenzoic acid?
The canonical SMILES for 2-amino-4-ethanethioylbenzoic acid is CC(=S)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-ethanethioylbenzoic acid?
The InChIKey is OPJPPOQDJNCJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-5(13)6-2-3-7(9(11)12)8(10)4-6/h2-4H,10H2,1H3,(H,11,12).
What are the key properties of 2-amino-4-ethanethioylbenzoic acid?
2-amino-4-ethanethioylbenzoic acid has a molecular weight of 195.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethanethioylbenzoic acid is sourced from PubChem (CID 174647999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).