2-(4-ethylsulfanyl-N-methylanilino)propanoic acid

C12H17NO2S — CID 117041875

IUPAC2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
SMILESCCSc1ccc(N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C12H17NO2S/c1-4-16-11-7-5-10(6-8-11)13(3)9(2)12(14)15/h5-9H,4H2,1-3H3,(H,14,15)
InChIKeyFSBLLLQNIPGMAS-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.71
Rot. Bonds5

About 2-(4-ethylsulfanyl-N-methylanilino)propanoic acid

2-(4-ethylsulfanyl-N-methylanilino)propanoic acid (PubChem CID 117041875) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(4-ethylsulfanyl-N-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
PubChem CID117041875
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
SMILESCCSc1ccc(N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C12H17NO2S/c1-4-16-11-7-5-10(6-8-11)13(3)9(2)12(14)15/h5-9H,4H2,1-3H3,(H,14,15)
InChIKeyFSBLLLQNIPGMAS-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
CID 62637934
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661
2-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 133150282
2-amino-N-(4-ethylsulfanylphenyl)-3-hydroxy-N-methylpropanamide
CID 115179753
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide
CID 115173680
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid
CID 62638656
2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide
CID 115188241

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanyl-N-methylanilino)propanoic acid?
The IUPAC name of 2-(4-ethylsulfanyl-N-methylanilino)propanoic acid (CID 117041875) is 2-(4-ethylsulfanyl-N-methylanilino)propanoic acid.
What is the SMILES notation for 2-(4-ethylsulfanyl-N-methylanilino)propanoic acid?
The canonical SMILES for 2-(4-ethylsulfanyl-N-methylanilino)propanoic acid is CCSc1ccc(N(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylsulfanyl-N-methylanilino)propanoic acid?
The InChIKey is FSBLLLQNIPGMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-16-11-7-5-10(6-8-11)13(3)9(2)12(14)15/h5-9H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-ethylsulfanyl-N-methylanilino)propanoic acid?
2-(4-ethylsulfanyl-N-methylanilino)propanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanyl-N-methylanilino)propanoic acid is sourced from PubChem (CID 117041875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).