2-benzylsulfanylpropanenitrile

C10H11NS — CID 19915660

IUPAC2-benzylsulfanylpropanenitrile
SMILESCC(C#N)SCc1ccccc1
InChIInChI=1S/C10H11NS/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,8H2,1H3
InChIKeyXPRUFATXYTZJKH-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.83
Rot. Bonds3

About 2-benzylsulfanylpropanenitrile

2-benzylsulfanylpropanenitrile (PubChem CID 19915660) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-benzylsulfanylpropanenitrile.

Molecular Properties

Compound Name2-benzylsulfanylpropanenitrile
PubChem CID19915660
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name2-benzylsulfanylpropanenitrile
SMILESCC(C#N)SCc1ccccc1
InChIInChI=1S/C10H11NS/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,8H2,1H3
InChIKeyXPRUFATXYTZJKH-UHFFFAOYSA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylpropanenitrile?
The IUPAC name of 2-benzylsulfanylpropanenitrile (CID 19915660) is 2-benzylsulfanylpropanenitrile.
What is the SMILES notation for 2-benzylsulfanylpropanenitrile?
The canonical SMILES for 2-benzylsulfanylpropanenitrile is CC(C#N)SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylpropanenitrile?
The InChIKey is XPRUFATXYTZJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,8H2,1H3.
What are the key properties of 2-benzylsulfanylpropanenitrile?
2-benzylsulfanylpropanenitrile has a molecular weight of 177.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylpropanenitrile is sourced from PubChem (CID 19915660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).