3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid

C9H8ClNO2S — CID 79889766

IUPAC3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid
SMILESNc1cc(Cl)ccc1SC=CC(=O)O
InChIInChI=1S/C9H8ClNO2S/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-5H,11H2,(H,12,13)
InChIKeyIZCLPNIWYCXYPL-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.61
Rot. Bonds3

About 3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid

3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid (PubChem CID 79889766) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid
PubChem CID79889766
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid
SMILESNc1cc(Cl)ccc1SC=CC(=O)O
InChIInChI=1S/C9H8ClNO2S/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-5H,11H2,(H,12,13)
InChIKeyIZCLPNIWYCXYPL-UHFFFAOYSA-N
XLogP2.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)sulfanylprop-2-enoic acid
CID 79888927
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859
4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
CID 62213803
3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid
CID 64565605
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
bis(2-amino-4-chlorophenyl)methanone
CID 15130044
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
(E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid
CID 82264890
2-(2-amino-4-chlorophenyl)sulfanyl-N-benzylacetamide
CID 28973867
N-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]benzamide
CID 43250778
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
2-(2-amino-4-chlorophenyl)-2-hydroxyacetic acid
CID 119022800

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid?
The IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid (CID 79889766) is 3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid?
The canonical SMILES for 3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid is Nc1cc(Cl)ccc1SC=CC(=O)O.
What is the InChIKey of 3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid?
The InChIKey is IZCLPNIWYCXYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-5H,11H2,(H,12,13).
What are the key properties of 3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid?
3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid has a molecular weight of 229.69 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid is sourced from PubChem (CID 79889766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).