3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid

C12H16ClNO2S — CID 103289692

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
SMILESCNC(C)(CSCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H16ClNO2S/c1-12(14-2,11(15)16)8-17-7-9-5-3-4-6-10(9)13/h3-6,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyWRSDRLDFMXAQSS-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.64
Rot. Bonds6

About 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid

3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid (PubChem CID 103289692) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
PubChem CID103289692
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
SMILESCNC(C)(CSCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H16ClNO2S/c1-12(14-2,11(15)16)8-17-7-9-5-3-4-6-10(9)13/h3-6,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyWRSDRLDFMXAQSS-UHFFFAOYSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanamide
CID 103289753
2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641
ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 62770204
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate
CID 103289639
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate
CID 103289736
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
3-[(2-chlorophenyl)methylsulfanyl]-2-(methylamino)propan-1-ol
CID 103291354
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol
CID 103291417

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid (CID 103289692) is 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid is CNC(C)(CSCc1ccccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid?
The InChIKey is WRSDRLDFMXAQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-12(14-2,11(15)16)8-17-7-9-5-3-4-6-10(9)13/h3-6,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid?
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid has a molecular weight of 273.78 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 103289692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).