2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid

C9H10ClNO2S — CID 84695213

IUPAC2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(Cl)cc1C(N)C(=O)O
InChIInChI=1S/C9H10ClNO2S/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)
InChIKeyUCBPWHWTZCAKNX-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.15
Rot. Bonds3

About 2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid

2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid (PubChem CID 84695213) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid
PubChem CID84695213
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(Cl)cc1C(N)C(=O)O
InChIInChI=1S/C9H10ClNO2S/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)
InChIKeyUCBPWHWTZCAKNX-UHFFFAOYSA-N
XLogP2.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-(2,5-dichlorophenyl)acetic acid;hydrochloride
CID 162344521
(2R)-2-amino-2-(2-methylsulfanylphenyl)acetic acid
CID 130742230
(5-chloro-2-methylsulfanylphenyl)methanediol
CID 90940010
(2S)-2-amino-2-(4-chloro-2-hydroxyphenyl)acetic acid
CID 66510595
2-amino-2-(5-chloro-2,3-difluorophenyl)acetic acid
CID 84788280
2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid
CID 117337661
2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
2-amino-2-(3,5-dichloro-2-fluorophenyl)acetic acid
CID 77129186
2-amino-2-(4-chloro-5-fluoro-2-hydroxyphenyl)acetic acid
CID 77128675
2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid
CID 77128813
2-amino-2-(2-methyl-4-methylsulfanylphenyl)acetic acid
CID 117302066
2-amino-2-(4-chloro-3-fluoro-2-methylphenyl)acetic acid
CID 84785718

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid (CID 84695213) is 2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid is CSc1ccc(Cl)cc1C(N)C(=O)O.
What is the InChIKey of 2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid?
The InChIKey is UCBPWHWTZCAKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid?
2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid has a molecular weight of 231.70 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 84695213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).