2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile

C16H15NOS — CID 64664051

IUPAC2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
SMILESCC(O)c1cccc(SCc2ccccc2C#N)c1
InChIInChI=1S/C16H15NOS/c1-12(18)13-7-4-8-16(9-13)19-11-15-6-3-2-5-14(15)10-17/h2-9,12,18H,11H2,1H3
InChIKeyFCNUFIVJAHKRBJ-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.90
Rot. Bonds4

About 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile

2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile (PubChem CID 64664051) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
PubChem CID64664051
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
SMILESCC(O)c1cccc(SCc2ccccc2C#N)c1
InChIInChI=1S/C16H15NOS/c1-12(18)13-7-4-8-16(9-13)19-11-15-6-3-2-5-14(15)10-17/h2-9,12,18H,11H2,1H3
InChIKeyFCNUFIVJAHKRBJ-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

Analyze 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(naphthalen-1-ylmethylsulfanyl)phenyl]ethanol
CID 64664899
2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile
CID 64660695
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64665540
2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 7571368
1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol
CID 64664474
2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 15027735
1-[3-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]ethanol
CID 64666153
2-[(4-bromophenyl)sulfanylmethyl]benzonitrile
CID 43235889
1-[3-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanol
CID 105409441
2-[(2-cyanophenyl)methylsulfanyl]propanoic acid
CID 24691574
(1R)-1-(3-propylsulfanylphenyl)ethanol
CID 96718323
1-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile (CID 64664051) is 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile is CC(O)c1cccc(SCc2ccccc2C#N)c1.
What is the InChIKey of 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
The InChIKey is FCNUFIVJAHKRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-12(18)13-7-4-8-16(9-13)19-11-15-6-3-2-5-14(15)10-17/h2-9,12,18H,11H2,1H3.
What are the key properties of 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
2-[[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 2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 64664051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).