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

C18H15N3O2S — CID 14953522

IUPAC3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIInChI=1S/C18H15N3O2S/c19-11-4-12-21-18(24)23-17(20-21)15-7-9-16(10-8-15)22-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
InChIKeyRXAQDNHMCJIVSL-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.37
Rot. Bonds6

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

3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile (PubChem CID 14953522) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
PubChem CID14953522
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIInChI=1S/C18H15N3O2S/c19-11-4-12-21-18(24)23-17(20-21)15-7-9-16(10-8-15)22-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
InChIKeyRXAQDNHMCJIVSL-UHFFFAOYSA-N
XLogP4.37
TPSA63.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The IUPAC name of 3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile (CID 14953522) is 3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The canonical SMILES for 3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile is N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S.
What is the InChIKey of 3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The InChIKey is RXAQDNHMCJIVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c19-11-4-12-21-18(24)23-17(20-21)15-7-9-16(10-8-15)22-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2.
What are the key properties of 3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile has a molecular weight of 337.40 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile is sourced from PubChem (CID 14953522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).