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

C14H20N2S — CID 115231954

IUPAC4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
SMILESCCSc1ccc(CCNCCCC#N)cc1
InChIInChI=1S/C14H20N2S/c1-2-17-14-7-5-13(6-8-14)9-12-16-11-4-3-10-15/h5-8,16H,2-4,9,11-12H2,1H3
InChIKeyVSVQQDBUESLPQL-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.23
Rot. Bonds8

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

4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile (PubChem CID 115231954) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile.

Molecular Properties

Compound Name4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
PubChem CID115231954
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
SMILESCCSc1ccc(CCNCCCC#N)cc1
InChIInChI=1S/C14H20N2S/c1-2-17-14-7-5-13(6-8-14)9-12-16-11-4-3-10-15/h5-8,16H,2-4,9,11-12H2,1H3
InChIKeyVSVQQDBUESLPQL-UHFFFAOYSA-N
XLogP3.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259
4-[2-(4-ethylphenyl)ethylamino]butanenitrile
CID 115231880
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
CID 115231882
4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
4-[2-(4-phenylphenyl)ethylamino]butanenitrile
CID 115231915
4-(2-naphthalen-2-ylethylamino)butanenitrile
CID 115231991
3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
CID 115005515
methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate
CID 115232521
1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222457
1-but-3-ynyl-4-ethylsulfanylbenzene
CID 83935869
3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135480
4-(4-ethylsulfanylphenyl)pentanenitrile
CID 83935864

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile?
The IUPAC name of 4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile (CID 115231954) is 4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile.
What is the SMILES notation for 4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile?
The canonical SMILES for 4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile is CCSc1ccc(CCNCCCC#N)cc1.
What is the InChIKey of 4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile?
The InChIKey is VSVQQDBUESLPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-2-17-14-7-5-13(6-8-14)9-12-16-11-4-3-10-15/h5-8,16H,2-4,9,11-12H2,1H3.
What are the key properties of 4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile?
4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile has a molecular weight of 248.39 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile is sourced from PubChem (CID 115231954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).