2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile

C17H17NO2S — CID 107712395

IUPAC2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile
SMILESCCSc1cccc(Oc2ccccc2CCO)c1C#N
InChIInChI=1S/C17H17NO2S/c1-2-21-17-9-5-8-16(14(17)12-18)20-15-7-4-3-6-13(15)10-11-19/h3-9,19H,2,10-11H2,1H3
InChIKeyABUSQJDJXJJYRB-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.00
Rot. Bonds6

About 2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile

2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile (PubChem CID 107712395) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile
PubChem CID107712395
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile
SMILESCCSc1cccc(Oc2ccccc2CCO)c1C#N
InChIInChI=1S/C17H17NO2S/c1-2-21-17-9-5-8-16(14(17)12-18)20-15-7-4-3-6-13(15)10-11-19/h3-9,19H,2,10-11H2,1H3
InChIKeyABUSQJDJXJJYRB-UHFFFAOYSA-N
XLogP4.00
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-hydroxyethyl)phenoxy]-6-methylsulfanylbenzonitrile
CID 107712411
2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107708779
2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile
CID 107680457
2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile
CID 113385649
2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzonitrile
CID 107712429
2-[2-(2-hydroxyethyl)phenoxy]-3-methylbenzonitrile
CID 107712408
2-[2-(2-amino-3-ethoxyphenoxy)phenyl]ethanol
CID 107711901
2-[2-[2-[(propan-2-ylamino)methyl]phenoxy]phenyl]ethanol
CID 107712955
2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177557
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
2-[2-[2-(propylaminomethyl)phenoxy]phenyl]ethanol
CID 107712993
2-[2-[2-[(1S)-1-aminoethyl]-3-fluorophenoxy]phenyl]ethanol
CID 107712758

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile (CID 107712395) is 2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile is CCSc1cccc(Oc2ccccc2CCO)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile?
The InChIKey is ABUSQJDJXJJYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-21-17-9-5-8-16(14(17)12-18)20-15-7-4-3-6-13(15)10-11-19/h3-9,19H,2,10-11H2,1H3.
What are the key properties of 2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile?
2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile has a molecular weight of 299.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile is sourced from PubChem (CID 107712395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).