2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid

C12H12N2O3S — CID 43171904

IUPAC2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
SMILESN#CCSCC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H12N2O3S/c13-5-6-18-8-11(15)14-10-3-1-9(2-4-10)7-12(16)17/h1-4H,6-8H2,(H,14,15)(H,16,17)
InChIKeyWLOBOCLXXFDXQI-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.51
Rot. Bonds6

About 2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid

2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid (PubChem CID 43171904) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
PubChem CID43171904
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
SMILESN#CCSCC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H12N2O3S/c13-5-6-18-8-11(15)14-10-3-1-9(2-4-10)7-12(16)17/h1-4H,6-8H2,(H,14,15)(H,16,17)
InChIKeyWLOBOCLXXFDXQI-UHFFFAOYSA-N
XLogP1.51
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.51
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-[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120537754
2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 47166085
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide
CID 39909047
N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
CID 43071670
2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 43069042
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 6930186
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide
CID 51092504
N-[4-(cyanomethyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 26374350
3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915481

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid (CID 43171904) is 2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid is N#CCSCC(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid?
The InChIKey is WLOBOCLXXFDXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-5-6-18-8-11(15)14-10-3-1-9(2-4-10)7-12(16)17/h1-4H,6-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid?
2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid has a molecular weight of 264.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 43171904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).