2-ethyl-2-methylsulfanylbutanenitrile

C7H13NS — CID 65131114

IUPAC2-ethyl-2-methylsulfanylbutanenitrile
SMILESCCC(C#N)(CC)SC
InChIInChI=1S/C7H13NS/c1-4-7(5-2,6-8)9-3/h4-5H2,1-3H3
InChIKeyLDGFLVWPZWWFKY-UHFFFAOYSA-N
MW143.25 g/mol
LogP2.43
Rot. Bonds3

About 2-ethyl-2-methylsulfanylbutanenitrile

2-ethyl-2-methylsulfanylbutanenitrile (PubChem CID 65131114) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2-ethyl-2-methylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-ethyl-2-methylsulfanylbutanenitrile
PubChem CID65131114
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2-ethyl-2-methylsulfanylbutanenitrile
SMILESCCC(C#N)(CC)SC
InChIInChI=1S/C7H13NS/c1-4-7(5-2,6-8)9-3/h4-5H2,1-3H3
InChIKeyLDGFLVWPZWWFKY-UHFFFAOYSA-N
XLogP2.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylsulfanylbutanenitrile?
The IUPAC name of 2-ethyl-2-methylsulfanylbutanenitrile (CID 65131114) is 2-ethyl-2-methylsulfanylbutanenitrile.
What is the SMILES notation for 2-ethyl-2-methylsulfanylbutanenitrile?
The canonical SMILES for 2-ethyl-2-methylsulfanylbutanenitrile is CCC(C#N)(CC)SC.
What is the InChIKey of 2-ethyl-2-methylsulfanylbutanenitrile?
The InChIKey is LDGFLVWPZWWFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-4-7(5-2,6-8)9-3/h4-5H2,1-3H3.
What are the key properties of 2-ethyl-2-methylsulfanylbutanenitrile?
2-ethyl-2-methylsulfanylbutanenitrile has a molecular weight of 143.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylsulfanylbutanenitrile is sourced from PubChem (CID 65131114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).