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

C12H11N3OS2 — CID 51289641

IUPAC3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCSCc1nnc(SCc2cccc(C#N)c2)o1
InChIInChI=1S/C12H11N3OS2/c1-17-8-11-14-15-12(16-11)18-7-10-4-2-3-9(5-10)6-13/h2-5H,7-8H2,1H3
InChIKeyUPGASDSZDDABSH-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.10
Rot. Bonds5

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

3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 51289641) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID51289641
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCSCc1nnc(SCc2cccc(C#N)c2)o1
InChIInChI=1S/C12H11N3OS2/c1-17-8-11-14-15-12(16-11)18-7-10-4-2-3-9(5-10)6-13/h2-5H,7-8H2,1H3
InChIKeyUPGASDSZDDABSH-UHFFFAOYSA-N
XLogP3.10
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 51289641) is 3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is CSCc1nnc(SCc2cccc(C#N)c2)o1.
What is the InChIKey of 3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is UPGASDSZDDABSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c1-17-8-11-14-15-12(16-11)18-7-10-4-2-3-9(5-10)6-13/h2-5H,7-8H2,1H3.
What are the key properties of 3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 51289641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).