4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile

C17H12N2OS — CID 135029537

IUPAC4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ncc(CSc3ccccc3)o2)cc1
InChIInChI=1S/C17H12N2OS/c18-10-13-6-8-14(9-7-13)17-19-11-15(20-17)12-21-16-4-2-1-3-5-16/h1-9,11H,12H2
InChIKeyNCBMWWRGUYYHPF-UHFFFAOYSA-N
MW292.36 g/mol
LogP4.51
Rot. Bonds4

About 4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile

4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile (PubChem CID 135029537) has the molecular formula C17H12N2OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile
PubChem CID135029537
Molecular FormulaC17H12N2OS
Molecular Weight292.36 g/mol
Exact Mass292.07
IUPAC Name4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ncc(CSc3ccccc3)o2)cc1
InChIInChI=1S/C17H12N2OS/c18-10-13-6-8-14(9-7-13)17-19-11-15(20-17)12-21-16-4-2-1-3-5-16/h1-9,11H,12H2
InChIKeyNCBMWWRGUYYHPF-UHFFFAOYSA-N
XLogP4.51
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile (CID 135029537) is 4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile is N#Cc1ccc(-c2ncc(CSc3ccccc3)o2)cc1.
What is the InChIKey of 4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile?
The InChIKey is NCBMWWRGUYYHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS/c18-10-13-6-8-14(9-7-13)17-19-11-15(20-17)12-21-16-4-2-1-3-5-16/h1-9,11H,12H2.
What are the key properties of 4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile?
4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile has a molecular weight of 292.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile is sourced from PubChem (CID 135029537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).