5-methyl-4-methylsulfanylhexanenitrile

C8H15NS — CID 134423896

IUPAC5-methyl-4-methylsulfanylhexanenitrile
SMILESCSC(CCC#N)C(C)C
InChIInChI=1S/C8H15NS/c1-7(2)8(10-3)5-4-6-9/h7-8H,4-5H2,1-3H3
InChIKeyMIORAJPYBCZQIX-UHFFFAOYSA-N
MW157.28 g/mol
LogP2.68
Rot. Bonds4

About 5-methyl-4-methylsulfanylhexanenitrile

5-methyl-4-methylsulfanylhexanenitrile (PubChem CID 134423896) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 5-methyl-4-methylsulfanylhexanenitrile.

Molecular Properties

Compound Name5-methyl-4-methylsulfanylhexanenitrile
PubChem CID134423896
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name5-methyl-4-methylsulfanylhexanenitrile
SMILESCSC(CCC#N)C(C)C
InChIInChI=1S/C8H15NS/c1-7(2)8(10-3)5-4-6-9/h7-8H,4-5H2,1-3H3
InChIKeyMIORAJPYBCZQIX-UHFFFAOYSA-N
XLogP2.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylsulfanylhexanenitrile?
The IUPAC name of 5-methyl-4-methylsulfanylhexanenitrile (CID 134423896) is 5-methyl-4-methylsulfanylhexanenitrile.
What is the SMILES notation for 5-methyl-4-methylsulfanylhexanenitrile?
The canonical SMILES for 5-methyl-4-methylsulfanylhexanenitrile is CSC(CCC#N)C(C)C.
What is the InChIKey of 5-methyl-4-methylsulfanylhexanenitrile?
The InChIKey is MIORAJPYBCZQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-7(2)8(10-3)5-4-6-9/h7-8H,4-5H2,1-3H3.
What are the key properties of 5-methyl-4-methylsulfanylhexanenitrile?
5-methyl-4-methylsulfanylhexanenitrile has a molecular weight of 157.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylsulfanylhexanenitrile is sourced from PubChem (CID 134423896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).