3-methyl-2-phenylsulfanylbutanenitrile

C11H13NS — CID 3839683

IUPAC3-methyl-2-phenylsulfanylbutanenitrile
SMILESCC(C)C(C#N)Sc1ccccc1
InChIInChI=1S/C11H13NS/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChIKeyYNWVOJRXOQBHOY-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.33
Rot. Bonds3

About 3-methyl-2-phenylsulfanylbutanenitrile

3-methyl-2-phenylsulfanylbutanenitrile (PubChem CID 3839683) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-methyl-2-phenylsulfanylbutanenitrile.

Molecular Properties

Compound Name3-methyl-2-phenylsulfanylbutanenitrile
PubChem CID3839683
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name3-methyl-2-phenylsulfanylbutanenitrile
SMILESCC(C)C(C#N)Sc1ccccc1
InChIInChI=1S/C11H13NS/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChIKeyYNWVOJRXOQBHOY-UHFFFAOYSA-N
XLogP3.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenylsulfanylbutanenitrile?
The IUPAC name of 3-methyl-2-phenylsulfanylbutanenitrile (CID 3839683) is 3-methyl-2-phenylsulfanylbutanenitrile.
What is the SMILES notation for 3-methyl-2-phenylsulfanylbutanenitrile?
The canonical SMILES for 3-methyl-2-phenylsulfanylbutanenitrile is CC(C)C(C#N)Sc1ccccc1.
What is the InChIKey of 3-methyl-2-phenylsulfanylbutanenitrile?
The InChIKey is YNWVOJRXOQBHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11H,1-2H3.
What are the key properties of 3-methyl-2-phenylsulfanylbutanenitrile?
3-methyl-2-phenylsulfanylbutanenitrile has a molecular weight of 191.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenylsulfanylbutanenitrile is sourced from PubChem (CID 3839683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).