3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile

C13H8FNOS — CID 104590977

IUPAC3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cccc(O)c2)c(F)c1
InChIInChI=1S/C13H8FNOS/c14-12-6-9(8-15)4-5-13(12)17-11-3-1-2-10(16)7-11/h1-7,16H
InChIKeyZJHFSOMTKYCBAE-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.55
Rot. Bonds2

About 3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile

3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile (PubChem CID 104590977) has the molecular formula C13H8FNOS and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
PubChem CID104590977
Molecular FormulaC13H8FNOS
Molecular Weight245.28 g/mol
Exact Mass245.03
IUPAC Name3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cccc(O)c2)c(F)c1
InChIInChI=1S/C13H8FNOS/c14-12-6-9(8-15)4-5-13(12)17-11-3-1-2-10(16)7-11/h1-7,16H
InChIKeyZJHFSOMTKYCBAE-UHFFFAOYSA-N
XLogP3.55
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 113430122
6-(3-hydroxyphenyl)sulfanylpyridine-3-carbonitrile
CID 104576652
3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
CID 61296343
4-(4-hydroxy-2-methylphenyl)sulfanylbenzonitrile
CID 91879591
4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
CID 43657535
2-(3-hydroxyphenyl)sulfanylquinoline-4-carbonitrile
CID 104590924
2-(4-cyano-2-fluorophenyl)sulfanylacetamide
CID 130160378
4-(3-hydroxyphenyl)sulfanyl-2-methylbenzonitrile
CID 104590967
2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590955
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile
CID 79014855
3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile
CID 145152945
4-(2,4-difluorophenyl)sulfanylphenol
CID 177164297

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
The IUPAC name of 3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile (CID 104590977) is 3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2cccc(O)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
The InChIKey is ZJHFSOMTKYCBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNOS/c14-12-6-9(8-15)4-5-13(12)17-11-3-1-2-10(16)7-11/h1-7,16H.
What are the key properties of 3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile has a molecular weight of 245.28 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 104590977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).