2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile

C12H16N2S — CID 115131259

IUPAC2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
SMILESCCSc1ccc(CCNCC#N)cc1
InChIInChI=1S/C12H16N2S/c1-2-15-12-5-3-11(4-6-12)7-9-14-10-8-13/h3-6,14H,2,7,9-10H2,1H3
InChIKeyVSKJNEVDKROIKO-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.45
Rot. Bonds6

About 2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile

2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile (PubChem CID 115131259) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
PubChem CID115131259
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
SMILESCCSc1ccc(CCNCC#N)cc1
InChIInChI=1S/C12H16N2S/c1-2-15-12-5-3-11(4-6-12)7-9-14-10-8-13/h3-6,14H,2,7,9-10H2,1H3
InChIKeyVSKJNEVDKROIKO-UHFFFAOYSA-N
XLogP2.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
CID 115231954
2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131542
methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate
CID 115232521
2-[2-(4-methoxyphenyl)ethylamino]acetonitrile
CID 28574147
1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222457
3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
CID 115005515
3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135480
3-[[2-(4-ethylsulfanylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214298
N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662
1-but-3-ynyl-4-ethylsulfanylbenzene
CID 83935869
1-ethylsulfanyl-4-(2-methoxyethyl)benzene
CID 134320195
2-(ethylamino)-N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 115158053

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile?
The IUPAC name of 2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile (CID 115131259) is 2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile.
What is the SMILES notation for 2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile?
The canonical SMILES for 2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile is CCSc1ccc(CCNCC#N)cc1.
What is the InChIKey of 2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile?
The InChIKey is VSKJNEVDKROIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-15-12-5-3-11(4-6-12)7-9-14-10-8-13/h3-6,14H,2,7,9-10H2,1H3.
What are the key properties of 2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile?
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile has a molecular weight of 220.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile is sourced from PubChem (CID 115131259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).