2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile

C11H14N2S — CID 66347852

IUPAC2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
SMILESCCNCc1cccc(SCC#N)c1
InChIInChI=1S/C11H14N2S/c1-2-13-9-10-4-3-5-11(8-10)14-7-6-12/h3-5,8,13H,2,7,9H2,1H3
InChIKeyZMWWSNUIFDQXAP-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.41
Rot. Bonds5

About 2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile

2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile (PubChem CID 66347852) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
PubChem CID66347852
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
SMILESCCNCc1cccc(SCC#N)c1
InChIInChI=1S/C11H14N2S/c1-2-13-9-10-4-3-5-11(8-10)14-7-6-12/h3-5,8,13H,2,7,9H2,1H3
InChIKeyZMWWSNUIFDQXAP-UHFFFAOYSA-N
XLogP2.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66347460
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile
CID 66348489
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
CID 104811494
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 66349608
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348810
5-[3-(ethylaminomethyl)phenyl]sulfanylpentan-1-ol
CID 66348613
2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986
N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66347067
N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine
CID 112591913
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile?
The IUPAC name of 2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile (CID 66347852) is 2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile is CCNCc1cccc(SCC#N)c1.
What is the InChIKey of 2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile?
The InChIKey is ZMWWSNUIFDQXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-2-13-9-10-4-3-5-11(8-10)14-7-6-12/h3-5,8,13H,2,7,9H2,1H3.
What are the key properties of 2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile?
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile has a molecular weight of 206.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile is sourced from PubChem (CID 66347852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).