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

C12H11N3OS — CID 6463128

IUPAC2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCc1nnc(SCc2ccccc2C#N)o1
InChIInChI=1S/C12H11N3OS/c1-2-11-14-15-12(16-11)17-8-10-6-4-3-5-9(10)7-13/h3-6H,2,8H2,1H3
InChIKeyXWSFFKPSXJJTCQ-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.80
Rot. Bonds4

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

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 6463128) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID6463128
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCc1nnc(SCc2ccccc2C#N)o1
InChIInChI=1S/C12H11N3OS/c1-2-11-14-15-12(16-11)17-8-10-6-4-3-5-9(10)7-13/h3-6H,2,8H2,1H3
InChIKeyXWSFFKPSXJJTCQ-UHFFFAOYSA-N
XLogP2.80
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 6462214
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4004788
2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 1467879
2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 35525962
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520188
2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 31157026
ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107114005
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 62253113
4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 8708400
2-[4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 30289917
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 16564937

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile (CID 6463128) is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile is CCc1nnc(SCc2ccccc2C#N)o1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is XWSFFKPSXJJTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-2-11-14-15-12(16-11)17-8-10-6-4-3-5-9(10)7-13/h3-6H,2,8H2,1H3.
What are the key properties of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 245.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 6463128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).