2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid

C10H10ClNO2S — CID 79528098

IUPAC2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid
SMILESC=C(CSc1cc(Cl)ccc1N)C(=O)O
InChIInChI=1S/C10H10ClNO2S/c1-6(10(13)14)5-15-9-4-7(11)2-3-8(9)12/h2-4H,1,5,12H2,(H,13,14)
InChIKeyCKXUUOXDEKYNRD-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.66
Rot. Bonds4

About 2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid

2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid (PubChem CID 79528098) has the molecular formula C10H10ClNO2S and a molecular weight of 243.71 g/mol. Its IUPAC name is 2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid
PubChem CID79528098
Molecular FormulaC10H10ClNO2S
Molecular Weight243.71 g/mol
Exact Mass243.01
IUPAC Name2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid
SMILESC=C(CSc1cc(Cl)ccc1N)C(=O)O
InChIInChI=1S/C10H10ClNO2S/c1-6(10(13)14)5-15-9-4-7(11)2-3-8(9)12/h2-4H,1,5,12H2,(H,13,14)
InChIKeyCKXUUOXDEKYNRD-UHFFFAOYSA-N
XLogP2.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.66
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

4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline
CID 79528297
4-chloro-2-(2-methylidenebutylsulfanyl)aniline
CID 79528139
2-(2-amino-5-chlorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 79528068
2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid
CID 79140636
3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629062
2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79527889
2-(2-amino-5-chlorophenyl)sulfanyl-2-phenylacetic acid
CID 79528016
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzamide
CID 79528043
2-[[2-(2-amino-5-chlorophenyl)sulfanylacetyl]-methylamino]-N-propylacetamide
CID 79525436
5-(2-amino-5-chlorophenyl)sulfanylpentanehydrazide
CID 79527950
6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
CID 107704002
2-(2-amino-5-chlorophenyl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 79527977

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid (CID 79528098) is 2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid is C=C(CSc1cc(Cl)ccc1N)C(=O)O.
What is the InChIKey of 2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid?
The InChIKey is CKXUUOXDEKYNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c1-6(10(13)14)5-15-9-4-7(11)2-3-8(9)12/h2-4H,1,5,12H2,(H,13,14).
What are the key properties of 2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid?
2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid has a molecular weight of 243.71 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid is sourced from PubChem (CID 79528098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).