2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid

C13H10ClNO2S — CID 1201728

IUPAC2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
SMILESNc1ccccc1Sc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H10ClNO2S/c14-8-5-6-11(9(7-8)13(16)17)18-12-4-2-1-3-10(12)15/h1-7H,15H2,(H,16,17)
InChIKeyBGRYKVBZJVXLAO-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.77
Rot. Bonds3

About 2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid

2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid (PubChem CID 1201728) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
PubChem CID1201728
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
SMILESNc1ccccc1Sc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H10ClNO2S/c14-8-5-6-11(9(7-8)13(16)17)18-12-4-2-1-3-10(12)15/h1-7H,15H2,(H,16,17)
InChIKeyBGRYKVBZJVXLAO-UHFFFAOYSA-N
XLogP3.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid
CID 126719591
2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid
CID 22145435
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
5-amino-2-(3-chlorophenyl)sulfanylbenzoic acid
CID 62646131
2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid
CID 14126435
2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 69044270
2-[(2-aminophenyl)carbamoylamino]-5-chlorobenzoic acid
CID 61404300
2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile
CID 63082288
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
bis(2-amino-4-chlorophenyl)methanone
CID 15130044
5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 14601113

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid (CID 1201728) is 2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid is Nc1ccccc1Sc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid?
The InChIKey is BGRYKVBZJVXLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-8-5-6-11(9(7-8)13(16)17)18-12-4-2-1-3-10(12)15/h1-7H,15H2,(H,16,17).
What are the key properties of 2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid?
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid has a molecular weight of 279.75 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid is sourced from PubChem (CID 1201728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).