2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate

C12H11N2O3S- — CID 6930186

IUPAC2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
SMILESN#CCc1ccc(NC(=O)CSCC(=O)[O-])cc1
InChIInChI=1S/C12H12N2O3S/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-18-8-12(16)17/h1-4H,5,7-8H2,(H,14,15)(H,16,17)/p-1
InChIKeyWSHDZOFSIXVBRN-UHFFFAOYSA-M
MW263.30 g/mol
LogP0.17
Rot. Bonds6

About 2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate

2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate (PubChem CID 6930186) has the molecular formula C12H11N2O3S- and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
PubChem CID6930186
Molecular FormulaC12H11N2O3S-
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
SMILESN#CCc1ccc(NC(=O)CSCC(=O)[O-])cc1
InChIInChI=1S/C12H12N2O3S/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-18-8-12(16)17/h1-4H,5,7-8H2,(H,14,15)(H,16,17)/p-1
InChIKeyWSHDZOFSIXVBRN-UHFFFAOYSA-M
XLogP0.17
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79682889
N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 9260610
3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915481
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 6969899
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-(azetidin-3-ylmethylsulfanyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 66290955
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
2-(4-chlorophenyl)sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 7603938
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417940

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of 2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate (CID 6930186) is 2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for 2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate is N#CCc1ccc(NC(=O)CSCC(=O)[O-])cc1.
What is the InChIKey of 2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate?
The InChIKey is WSHDZOFSIXVBRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O3S/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-18-8-12(16)17/h1-4H,5,7-8H2,(H,14,15)(H,16,17)/p-1.
What are the key properties of 2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate?
2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate has a molecular weight of 263.30 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 6930186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).