2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile

C15H12FNOS — CID 107887986

IUPAC2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cc(CSc2cccc(CO)c2)ccc1F
InChIInChI=1S/C15H12FNOS/c16-15-5-4-12(6-13(15)8-17)10-19-14-3-1-2-11(7-14)9-18/h1-7,18H,9-10H2
InChIKeyNEROELARUQPPJB-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.48
Rot. Bonds4

About 2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile

2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile (PubChem CID 107887986) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile
PubChem CID107887986
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cc(CSc2cccc(CO)c2)ccc1F
InChIInChI=1S/C15H12FNOS/c16-15-5-4-12(6-13(15)8-17)10-19-14-3-1-2-11(7-14)9-18/h1-7,18H,9-10H2
InChIKeyNEROELARUQPPJB-UHFFFAOYSA-N
XLogP3.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107887946
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 103860002
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
2-fluoro-5-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882215
2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 107887977
2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
2-fluoro-5-(thiophen-2-ylsulfanylmethyl)benzonitrile
CID 103758883
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 66348940
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile (CID 107887986) is 2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile is N#Cc1cc(CSc2cccc(CO)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile?
The InChIKey is NEROELARUQPPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c16-15-5-4-12(6-13(15)8-17)10-19-14-3-1-2-11(7-14)9-18/h1-7,18H,9-10H2.
What are the key properties of 2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile?
2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile has a molecular weight of 273.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 107887986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).