2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile

C13H17NS — CID 139616161

IUPAC2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile
SMILESCCc1ccc(SCC(C#N)CC)cc1
InChIInChI=1S/C13H17NS/c1-3-11-5-7-13(8-6-11)15-10-12(4-2)9-14/h5-8,12H,3-4,10H2,1-2H3
InChIKeyWFLHPWLMIJDJCJ-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.89
Rot. Bonds5

About 2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile

2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile (PubChem CID 139616161) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile
PubChem CID139616161
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile
SMILESCCc1ccc(SCC(C#N)CC)cc1
InChIInChI=1S/C13H17NS/c1-3-11-5-7-13(8-6-11)15-10-12(4-2)9-14/h5-8,12H,3-4,10H2,1-2H3
InChIKeyWFLHPWLMIJDJCJ-UHFFFAOYSA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(4-ethylphenyl)methylamino]methyl]butanenitrile
CID 115253744
1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene
CID 67157111
2-[[2-(4-ethylphenyl)ethyl-methylamino]methyl]butanenitrile
CID 115254101
2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
CID 117034707
1-(chloromethylsulfanyl)-4-ethylbenzene
CID 91880557
2-bromo-2-(4-ethylphenyl)acetonitrile
CID 83086096
2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile
CID 117034061
1-(4-ethylphenyl)-2-phenylsulfanylethanol
CID 4786904
1-ethyl-4-methylsulfanylbenzene
CID 142218139
1-(4-ethylphenyl)-3-phenylsulfanylpropan-2-ol
CID 65141825
3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile
CID 43093176
4-[(4-ethylphenyl)methylsulfanyl]benzenethiol
CID 59131549

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile?
The IUPAC name of 2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile (CID 139616161) is 2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile?
The canonical SMILES for 2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile is CCc1ccc(SCC(C#N)CC)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile?
The InChIKey is WFLHPWLMIJDJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-3-11-5-7-13(8-6-11)15-10-12(4-2)9-14/h5-8,12H,3-4,10H2,1-2H3.
What are the key properties of 2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile?
2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile has a molecular weight of 219.35 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile is sourced from PubChem (CID 139616161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).