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

C14H7FN2OS — CID 102818368

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Sc2nc3ccccc3o2)c1
InChIInChI=1S/C14H7FN2OS/c15-10-5-9(8-16)6-11(7-10)19-14-17-12-3-1-2-4-13(12)18-14/h1-7H
InChIKeyIQLXACZDJJSINC-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.99
Rot. Bonds2

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

3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile (PubChem CID 102818368) has the molecular formula C14H7FN2OS and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile
PubChem CID102818368
Molecular FormulaC14H7FN2OS
Molecular Weight270.29 g/mol
Exact Mass270.03
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Sc2nc3ccccc3o2)c1
InChIInChI=1S/C14H7FN2OS/c15-10-5-9(8-16)6-11(7-10)19-14-17-12-3-1-2-4-13(12)18-14/h1-7H
InChIKeyIQLXACZDJJSINC-UHFFFAOYSA-N
XLogP3.99
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 102818466
2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
CID 107930936
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile
CID 107551342
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
CID 114483966
[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
CID 43657650
(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol
CID 78951937
3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide
CID 60987266
iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile
CID 126512961
4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
CID 23962876
1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine
CID 63818440
4-(3,5-difluorophenyl)sulfanylbenzonitrile
CID 71817816

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile (CID 102818368) is 3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(Sc2nc3ccccc3o2)c1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile?
The InChIKey is IQLXACZDJJSINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN2OS/c15-10-5-9(8-16)6-11(7-10)19-14-17-12-3-1-2-4-13(12)18-14/h1-7H.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile?
3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile has a molecular weight of 270.29 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile is sourced from PubChem (CID 102818368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).