2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide

C12H14N2OS — CID 14883609

IUPAC2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc(C(C)NC(=O)CC#N)cc1
InChIInChI=1S/C12H14N2OS/c1-9(14-12(15)7-8-13)10-3-5-11(16-2)6-4-10/h3-6,9H,7H2,1-2H3,(H,14,15)
InChIKeyWDDIHLSPVCLUQU-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.50
Rot. Bonds4

About 2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide

2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 14883609) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID14883609
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc(C(C)NC(=O)CC#N)cc1
InChIInChI=1S/C12H14N2OS/c1-9(14-12(15)7-8-13)10-3-5-11(16-2)6-4-10/h3-6,9H,7H2,1-2H3,(H,14,15)
InChIKeyWDDIHLSPVCLUQU-UHFFFAOYSA-N
XLogP2.50
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-[(1R)-1-phenylethyl]acetamide
CID 2164179
2-cyano-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 831599
N-[2-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]-2-oxoethyl]propanamide
CID 94671225
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
2-cyano-N-[1-(furan-3-yl)ethyl]acetamide
CID 130683664
N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79285008
3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 42959635
2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 43698352
(2R)-2-amino-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 78971913
2-cyano-N-(1-pyridin-3-ylethyl)acetamide
CID 43523765
2-(1-aminocyclopentyl)-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 64683625

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of 2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide (CID 14883609) is 2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for 2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide is CSc1ccc(C(C)NC(=O)CC#N)cc1.
What is the InChIKey of 2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is WDDIHLSPVCLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-9(14-12(15)7-8-13)10-3-5-11(16-2)6-4-10/h3-6,9H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide?
2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 234.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 14883609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).