3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile

C14H10FNOS — CID 61296343

IUPAC3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
SMILESCOc1ccccc1Sc1ccc(C#N)cc1F
InChIInChI=1S/C14H10FNOS/c1-17-12-4-2-3-5-14(12)18-13-7-6-10(9-16)8-11(13)15/h2-8H,1H3
InChIKeyYAULXFIRRUUXGR-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.86
Rot. Bonds3

About 3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile

3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile (PubChem CID 61296343) has the molecular formula C14H10FNOS and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
PubChem CID61296343
Molecular FormulaC14H10FNOS
Molecular Weight259.31 g/mol
Exact Mass259.05
IUPAC Name3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
SMILESCOc1ccccc1Sc1ccc(C#N)cc1F
InChIInChI=1S/C14H10FNOS/c1-17-12-4-2-3-5-14(12)18-13-7-6-10(9-16)8-11(13)15/h2-8H,1H3
InChIKeyYAULXFIRRUUXGR-UHFFFAOYSA-N
XLogP3.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
6-(2-methoxyphenyl)sulfanylpyridine-3-carbonitrile
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4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzonitrile
CID 81302751
(1S)-1-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]ethanol
CID 78951739
4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
CID 107665589
4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
CID 43657535
3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile
CID 121271360
3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590977
4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
CID 78938589
4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine
CID 11415864
3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile?
The IUPAC name of 3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile (CID 61296343) is 3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile is COc1ccccc1Sc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile?
The InChIKey is YAULXFIRRUUXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNOS/c1-17-12-4-2-3-5-14(12)18-13-7-6-10(9-16)8-11(13)15/h2-8H,1H3.
What are the key properties of 3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile?
3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 61296343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).