4-(4-ethylsulfanylphenyl)pentanenitrile

C13H17NS — CID 83935864

IUPAC4-(4-ethylsulfanylphenyl)pentanenitrile
SMILESCCSc1ccc(C(C)CCC#N)cc1
InChIInChI=1S/C13H17NS/c1-3-15-13-8-6-12(7-9-13)11(2)5-4-10-14/h6-9,11H,3-5H2,1-2H3
InChIKeySULILBPLZZRKKI-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.21
Rot. Bonds5

About 4-(4-ethylsulfanylphenyl)pentanenitrile

4-(4-ethylsulfanylphenyl)pentanenitrile (PubChem CID 83935864) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 4-(4-ethylsulfanylphenyl)pentanenitrile.

Molecular Properties

Compound Name4-(4-ethylsulfanylphenyl)pentanenitrile
PubChem CID83935864
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name4-(4-ethylsulfanylphenyl)pentanenitrile
SMILESCCSc1ccc(C(C)CCC#N)cc1
InChIInChI=1S/C13H17NS/c1-3-15-13-8-6-12(7-9-13)11(2)5-4-10-14/h6-9,11H,3-5H2,1-2H3
InChIKeySULILBPLZZRKKI-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
1-ethylsulfanyl-4-(1-methoxypropan-2-yl)benzene
CID 166847942
4-(4-hexoxyphenyl)pentanenitrile
CID 83932713
(4-ethylsulfanylphenyl)methanediamine
CID 116939199
4-(3-chlorophenyl)pentanenitrile
CID 83924586
4-(6-methyl-3-pyridinyl)pentanenitrile
CID 15032258
4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
CID 115231954
2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile
CID 116909818
4-(4-phenylmethoxyphenyl)pentanenitrile
CID 83932950
amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine
CID 106848699
4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
CID 83922145

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfanylphenyl)pentanenitrile?
The IUPAC name of 4-(4-ethylsulfanylphenyl)pentanenitrile (CID 83935864) is 4-(4-ethylsulfanylphenyl)pentanenitrile.
What is the SMILES notation for 4-(4-ethylsulfanylphenyl)pentanenitrile?
The canonical SMILES for 4-(4-ethylsulfanylphenyl)pentanenitrile is CCSc1ccc(C(C)CCC#N)cc1.
What is the InChIKey of 4-(4-ethylsulfanylphenyl)pentanenitrile?
The InChIKey is SULILBPLZZRKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-3-15-13-8-6-12(7-9-13)11(2)5-4-10-14/h6-9,11H,3-5H2,1-2H3.
What are the key properties of 4-(4-ethylsulfanylphenyl)pentanenitrile?
4-(4-ethylsulfanylphenyl)pentanenitrile has a molecular weight of 219.35 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfanylphenyl)pentanenitrile is sourced from PubChem (CID 83935864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).