2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile

C15H10N2OS — CID 107930936

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
SMILESCc1ccc(Sc2nc3ccccc3o2)c(C#N)c1
InChIInChI=1S/C15H10N2OS/c1-10-6-7-14(11(8-10)9-16)19-15-17-12-4-2-3-5-13(12)18-15/h2-8H,1H3
InChIKeyPOHRIVBPKABUAG-UHFFFAOYSA-N
MW266.33 g/mol
LogP4.16
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile

2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile (PubChem CID 107930936) has the molecular formula C15H10N2OS and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
PubChem CID107930936
Molecular FormulaC15H10N2OS
Molecular Weight266.33 g/mol
Exact Mass266.05
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
SMILESCc1ccc(Sc2nc3ccccc3o2)c(C#N)c1
InChIInChI=1S/C15H10N2OS/c1-10-6-7-14(11(8-10)9-16)19-15-17-12-4-2-3-5-13(12)18-15/h2-8H,1H3
InChIKeyPOHRIVBPKABUAG-UHFFFAOYSA-N
XLogP4.16
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile
CID 107931886
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile
CID 107931884
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile
CID 8004503
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile
CID 107551342
4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
CID 23962876
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-1H-imidazol-5-amine
CID 55011762
3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile
CID 102818368
(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol
CID 78951937
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]quinoline-4-carbonitrile
CID 106922446
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile (CID 107930936) is 2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile is Cc1ccc(Sc2nc3ccccc3o2)c(C#N)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile?
The InChIKey is POHRIVBPKABUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2OS/c1-10-6-7-14(11(8-10)9-16)19-15-17-12-4-2-3-5-13(12)18-15/h2-8H,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile?
2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile has a molecular weight of 266.33 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile is sourced from PubChem (CID 107930936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).