2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid

C11H12N2O2S — CID 54583876

IUPAC2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid
SMILESN#Cc1ccc(SCCNCC(=O)O)cc1
InChIInChI=1S/C11H12N2O2S/c12-7-9-1-3-10(4-2-9)16-6-5-13-8-11(14)15/h1-4,13H,5-6,8H2,(H,14,15)
InChIKeyPLZSSBHMJMXSJK-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.32
Rot. Bonds6

About 2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid

2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid (PubChem CID 54583876) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid
PubChem CID54583876
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid
SMILESN#Cc1ccc(SCCNCC(=O)O)cc1
InChIInChI=1S/C11H12N2O2S/c12-7-9-1-3-10(4-2-9)16-6-5-13-8-11(14)15/h1-4,13H,5-6,8H2,(H,14,15)
InChIKeyPLZSSBHMJMXSJK-UHFFFAOYSA-N
XLogP1.32
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(Aminomethyl)phenyl]sulfanylethylamino]acetic acid
CID 10466829
2-(2-Phenylsulfanylethylamino)acetic acid
CID 12201850
Acetic acid, ((4-methylphenyl)thio)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
CID 59544
Acetic acid, ((4-methylphenyl)thio)-, compd. with 2,2'-iminobis(ethanol) (1:1)
CID 60051
2-[2-[3-(Trifluoromethyl)phenyl]sulfanylethylamino]acetic acid
CID 43465869
3,3,3-Trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid
CID 79790345
2-Acetamido-3-(2-cyano-3-fluorophenyl)sulfanylpropanoic acid
CID 107768373
2-Acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid
CID 107768413
2-Acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid
CID 107768460
(2R)-2-acetamido-3-(2-cyano-3-fluorophenyl)sulfanylpropanoic acid
CID 107775179
(2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid
CID 107775223
(2R)-2-acetamido-3-(4-cyano-2-fluorophenyl)sulfanylpropanoic acid
CID 107775274

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid?
The IUPAC name of 2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid (CID 54583876) is 2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid?
The canonical SMILES for 2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid is N#Cc1ccc(SCCNCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid?
The InChIKey is PLZSSBHMJMXSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c12-7-9-1-3-10(4-2-9)16-6-5-13-8-11(14)15/h1-4,13H,5-6,8H2,(H,14,15).
What are the key properties of 2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid?
2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid has a molecular weight of 236.30 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)sulfanylethylamino]acetic acid is sourced from PubChem (CID 54583876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).