3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid

C11H14ClNO2S — CID 79629062

IUPAC3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cc(Cl)ccc1N)C(=O)O
InChIInChI=1S/C11H14ClNO2S/c1-11(2,10(14)15)6-16-9-5-7(12)3-4-8(9)13/h3-5H,6,13H2,1-2H3,(H,14,15)
InChIKeyFEVKYHVVPDEWNN-UHFFFAOYSA-N
MW259.76 g/mol
LogP3.13
Rot. Bonds4

About 3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid

3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 79629062) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
PubChem CID79629062
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cc(Cl)ccc1N)C(=O)O
InChIInChI=1S/C11H14ClNO2S/c1-11(2,10(14)15)6-16-9-5-7(12)3-4-8(9)13/h3-5H,6,13H2,1-2H3,(H,14,15)
InChIKeyFEVKYHVVPDEWNN-UHFFFAOYSA-N
XLogP3.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 53.13
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-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 22681630
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325
methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79630126
2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid
CID 79528098
3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629846
2-(2-amino-5-chlorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 79528068
4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline
CID 79528297
3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 20988590
2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79527889
4-chloro-2-(2-methylidenebutylsulfanyl)aniline
CID 79528139
2-(2-amino-5-chlorophenyl)sulfanyl-2-phenylacetic acid
CID 79528016
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzamide
CID 79528043

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid (CID 79629062) is 3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid is CC(C)(CSc1cc(Cl)ccc1N)C(=O)O.
What is the InChIKey of 3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is FEVKYHVVPDEWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-11(2,10(14)15)6-16-9-5-7(12)3-4-8(9)13/h3-5H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 259.76 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).