2-ethyl-4-methylsulfanylbutanenitrile

C7H13NS — CID 167032923

IUPAC2-ethyl-4-methylsulfanylbutanenitrile
SMILESCCC(C#N)CCSC
InChIInChI=1S/C7H13NS/c1-3-7(6-8)4-5-9-2/h7H,3-5H2,1-2H3
InChIKeyDVKAKHDWEWLOIG-UHFFFAOYSA-N
MW143.25 g/mol
LogP2.29
Rot. Bonds4

About 2-ethyl-4-methylsulfanylbutanenitrile

2-ethyl-4-methylsulfanylbutanenitrile (PubChem CID 167032923) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2-ethyl-4-methylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-ethyl-4-methylsulfanylbutanenitrile
PubChem CID167032923
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2-ethyl-4-methylsulfanylbutanenitrile
SMILESCCC(C#N)CCSC
InChIInChI=1S/C7H13NS/c1-3-7(6-8)4-5-9-2/h7H,3-5H2,1-2H3
InChIKeyDVKAKHDWEWLOIG-UHFFFAOYSA-N
XLogP2.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methylsulfanylbutanenitrile?
The IUPAC name of 2-ethyl-4-methylsulfanylbutanenitrile (CID 167032923) is 2-ethyl-4-methylsulfanylbutanenitrile.
What is the SMILES notation for 2-ethyl-4-methylsulfanylbutanenitrile?
The canonical SMILES for 2-ethyl-4-methylsulfanylbutanenitrile is CCC(C#N)CCSC.
What is the InChIKey of 2-ethyl-4-methylsulfanylbutanenitrile?
The InChIKey is DVKAKHDWEWLOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-3-7(6-8)4-5-9-2/h7H,3-5H2,1-2H3.
What are the key properties of 2-ethyl-4-methylsulfanylbutanenitrile?
2-ethyl-4-methylsulfanylbutanenitrile has a molecular weight of 143.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methylsulfanylbutanenitrile is sourced from PubChem (CID 167032923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).