3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile

C16H15NOS — CID 64665540

IUPAC3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
SMILESCC(O)c1cccc(SCc2cccc(C#N)c2)c1
InChIInChI=1S/C16H15NOS/c1-12(18)15-6-3-7-16(9-15)19-11-14-5-2-4-13(8-14)10-17/h2-9,12,18H,11H2,1H3
InChIKeyISNXYEXZBIQZLA-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.90
Rot. Bonds4

About 3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile

3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile (PubChem CID 64665540) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
PubChem CID64665540
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
SMILESCC(O)c1cccc(SCc2cccc(C#N)c2)c1
InChIInChI=1S/C16H15NOS/c1-12(18)15-6-3-7-16(9-15)19-11-14-5-2-4-13(8-14)10-17/h2-9,12,18H,11H2,1H3
InChIKeyISNXYEXZBIQZLA-UHFFFAOYSA-N
XLogP3.90
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64664051
1-[3-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanol
CID 105409441
1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol
CID 64664474
1-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol
CID 102940806
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
CID 82178335
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
CID 97244805
3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile
CID 82164702
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile (CID 64665540) is 3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile is CC(O)c1cccc(SCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
The InChIKey is ISNXYEXZBIQZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-12(18)15-6-3-7-16(9-15)19-11-14-5-2-4-13(8-14)10-17/h2-9,12,18H,11H2,1H3.
What are the key properties of 3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 64665540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).