2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid

C14H12ClNO2S — CID 61319450

IUPAC2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
SMILESNc1cc(Cl)ccc1SCc1ccccc1C(=O)O
InChIInChI=1S/C14H12ClNO2S/c15-10-5-6-13(12(16)7-10)19-8-9-3-1-2-4-11(9)14(17)18/h1-7H,8,16H2,(H,17,18)
InChIKeyDKWLWSORCGABFF-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.91
Rot. Bonds4

About 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid

2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid (PubChem CID 61319450) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
PubChem CID61319450
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
SMILESNc1cc(Cl)ccc1SCc1ccccc1C(=O)O
InChIInChI=1S/C14H12ClNO2S/c15-10-5-6-13(12(16)7-10)19-8-9-3-1-2-4-11(9)14(17)18/h1-7H,8,16H2,(H,17,18)
InChIKeyDKWLWSORCGABFF-UHFFFAOYSA-N
XLogP3.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.91
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

2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide
CID 130412217
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid
CID 64565605
3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid
CID 176888132
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
CID 79140772
2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
CID 125464567
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid (CID 61319450) is 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid is Nc1cc(Cl)ccc1SCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is DKWLWSORCGABFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c15-10-5-6-13(12(16)7-10)19-8-9-3-1-2-4-11(9)14(17)18/h1-7H,8,16H2,(H,17,18).
What are the key properties of 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid?
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid has a molecular weight of 293.78 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 61319450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).