4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid

C14H12ClNO2S — CID 61318430

IUPAC4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid
SMILESNc1cccc(Cl)c1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12ClNO2S/c15-11-2-1-3-12(16)13(11)19-8-9-4-6-10(7-5-9)14(17)18/h1-7H,8,16H2,(H,17,18)
InChIKeyMNSORHCVKMFYKR-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.91
Rot. Bonds4

About 4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid

4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid (PubChem CID 61318430) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid
PubChem CID61318430
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid
SMILESNc1cccc(Cl)c1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12ClNO2S/c15-11-2-1-3-12(16)13(11)19-8-9-4-6-10(7-5-9)14(17)18/h1-7H,8,16H2,(H,17,18)
InChIKeyMNSORHCVKMFYKR-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

3-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzamide
CID 43304597
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43304718
4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 79149177
3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61318634
5-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61319261
2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline
CID 43304978
4-(2-amino-6-chlorophenyl)sulfanylbut-2-enoic acid
CID 76940801
2-(2-amino-6-chlorophenyl)sulfanyl-N-benzylacetamide
CID 43304833
3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452017
3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol
CID 79681822

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid (CID 61318430) is 4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid is Nc1cccc(Cl)c1SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is MNSORHCVKMFYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c15-11-2-1-3-12(16)13(11)19-8-9-4-6-10(7-5-9)14(17)18/h1-7H,8,16H2,(H,17,18).
What are the key properties of 4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid?
4-[(2-amino-6-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 4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 61318430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).