2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile

C11H9N3OS — CID 6462949

IUPAC2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1nnc(SCc2ccccc2C#N)o1
InChIInChI=1S/C11H9N3OS/c1-8-13-14-11(15-8)16-7-10-5-3-2-4-9(10)6-12/h2-5H,7H2,1H3
InChIKeyANOOHGPEBRQTKZ-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.54
Rot. Bonds3

About 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile

2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 6462949) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID6462949
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1nnc(SCc2ccccc2C#N)o1
InChIInChI=1S/C11H9N3OS/c1-8-13-14-11(15-8)16-7-10-5-3-2-4-9(10)6-12/h2-5H,7H2,1H3
InChIKeyANOOHGPEBRQTKZ-UHFFFAOYSA-N
XLogP2.54
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile (CID 6462949) is 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile is Cc1nnc(SCc2ccccc2C#N)o1.
What is the InChIKey of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is ANOOHGPEBRQTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c1-8-13-14-11(15-8)16-7-10-5-3-2-4-9(10)6-12/h2-5H,7H2,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 231.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 6462949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).