4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid

C9H10ClNO3S — CID 123199983

IUPAC4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid
SMILESCC=S(N)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C9H10ClNO3S/c1-2-15(11,14)6-3-4-7(9(12)13)8(10)5-6/h2-5H,1H3,(H2,11,14)(H,12,13)
InChIKeyPTZIRKMABXLVCT-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.38
Rot. Bonds2

About 4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid

4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid (PubChem CID 123199983) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid
PubChem CID123199983
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid
SMILESCC=S(N)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C9H10ClNO3S/c1-2-15(11,14)6-3-4-7(9(12)13)8(10)5-6/h2-5H,1H3,(H2,11,14)(H,12,13)
InChIKeyPTZIRKMABXLVCT-UHFFFAOYSA-N
XLogP1.38
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid?
The IUPAC name of 4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid (CID 123199983) is 4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid.
What is the SMILES notation for 4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid?
The canonical SMILES for 4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid is CC=S(N)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid?
The InChIKey is PTZIRKMABXLVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-2-15(11,14)6-3-4-7(9(12)13)8(10)5-6/h2-5H,1H3,(H2,11,14)(H,12,13).
What are the key properties of 4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid?
4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid has a molecular weight of 247.70 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid is sourced from PubChem (CID 123199983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).