3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile

C12H11N3OS — CID 14905788

IUPAC3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESCc1ccc(-c2nn(CCC#N)c(=S)o2)cc1
InChIInChI=1S/C12H11N3OS/c1-9-3-5-10(6-4-9)11-14-15(8-2-7-13)12(17)16-11/h3-6H,2,8H2,1H3
InChIKeyGGCJQOBZDLKNJD-UHFFFAOYSA-N
MW245.31 g/mol
LogP3.09
Rot. Bonds3

About 3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile

3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile (PubChem CID 14905788) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
PubChem CID14905788
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESCc1ccc(-c2nn(CCC#N)c(=S)o2)cc1
InChIInChI=1S/C12H11N3OS/c1-9-3-5-10(6-4-9)11-14-15(8-2-7-13)12(17)16-11/h3-6H,2,8H2,1H3
InChIKeyGGCJQOBZDLKNJD-UHFFFAOYSA-N
XLogP3.09
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The IUPAC name of 3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile (CID 14905788) is 3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The canonical SMILES for 3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile is Cc1ccc(-c2nn(CCC#N)c(=S)o2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The InChIKey is GGCJQOBZDLKNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-9-3-5-10(6-4-9)11-14-15(8-2-7-13)12(17)16-11/h3-6H,2,8H2,1H3.
What are the key properties of 3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile has a molecular weight of 245.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile is sourced from PubChem (CID 14905788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).