3-methyl-2-methylsulfanylbutanenitrile

C6H11NS — CID 66243199

IUPAC3-methyl-2-methylsulfanylbutanenitrile
SMILESCSC(C#N)C(C)C
InChIInChI=1S/C6H11NS/c1-5(2)6(4-7)8-3/h5-6H,1-3H3
InChIKeyQCFAUSJNENYQBH-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.90
Rot. Bonds2

About 3-methyl-2-methylsulfanylbutanenitrile

3-methyl-2-methylsulfanylbutanenitrile (PubChem CID 66243199) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3-methyl-2-methylsulfanylbutanenitrile.

Molecular Properties

Compound Name3-methyl-2-methylsulfanylbutanenitrile
PubChem CID66243199
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name3-methyl-2-methylsulfanylbutanenitrile
SMILESCSC(C#N)C(C)C
InChIInChI=1S/C6H11NS/c1-5(2)6(4-7)8-3/h5-6H,1-3H3
InChIKeyQCFAUSJNENYQBH-UHFFFAOYSA-N
XLogP1.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfanylbutanenitrile?
The IUPAC name of 3-methyl-2-methylsulfanylbutanenitrile (CID 66243199) is 3-methyl-2-methylsulfanylbutanenitrile.
What is the SMILES notation for 3-methyl-2-methylsulfanylbutanenitrile?
The canonical SMILES for 3-methyl-2-methylsulfanylbutanenitrile is CSC(C#N)C(C)C.
What is the InChIKey of 3-methyl-2-methylsulfanylbutanenitrile?
The InChIKey is QCFAUSJNENYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-5(2)6(4-7)8-3/h5-6H,1-3H3.
What are the key properties of 3-methyl-2-methylsulfanylbutanenitrile?
3-methyl-2-methylsulfanylbutanenitrile has a molecular weight of 129.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfanylbutanenitrile is sourced from PubChem (CID 66243199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).