3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile

C12H20N2S — CID 88696354

IUPAC3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile
SMILESCCC(C#N)C(C)SC(C)C(C#N)CC
InChIInChI=1S/C12H20N2S/c1-5-11(7-13)9(3)15-10(4)12(6-2)8-14/h9-12H,5-6H2,1-4H3
InChIKeyYVYXZSGYTFZCSV-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.60
Rot. Bonds6

About 3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile

3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile (PubChem CID 88696354) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile
PubChem CID88696354
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile
SMILESCCC(C#N)C(C)SC(C)C(C#N)CC
InChIInChI=1S/C12H20N2S/c1-5-11(7-13)9(3)15-10(4)12(6-2)8-14/h9-12H,5-6H2,1-4H3
InChIKeyYVYXZSGYTFZCSV-UHFFFAOYSA-N
XLogP3.60
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile?
The IUPAC name of 3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile (CID 88696354) is 3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile.
What is the SMILES notation for 3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile?
The canonical SMILES for 3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile is CCC(C#N)C(C)SC(C)C(C#N)CC.
What is the InChIKey of 3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile?
The InChIKey is YVYXZSGYTFZCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-5-11(7-13)9(3)15-10(4)12(6-2)8-14/h9-12H,5-6H2,1-4H3.
What are the key properties of 3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile?
3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile has a molecular weight of 224.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanopentan-2-ylsulfanyl)-2-ethylbutanenitrile is sourced from PubChem (CID 88696354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).