2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile

C17H17NO2S — CID 107708779

IUPAC2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile
SMILESCCSc1cccc(Oc2ccc(CCO)cc2)c1C#N
InChIInChI=1S/C17H17NO2S/c1-2-21-17-5-3-4-16(15(17)12-18)20-14-8-6-13(7-9-14)10-11-19/h3-9,19H,2,10-11H2,1H3
InChIKeyARYSKLZZIBMOQQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.00
Rot. Bonds6

About 2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile

2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile (PubChem CID 107708779) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile
PubChem CID107708779
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile
SMILESCCSc1cccc(Oc2ccc(CCO)cc2)c1C#N
InChIInChI=1S/C17H17NO2S/c1-2-21-17-5-3-4-16(15(17)12-18)20-14-8-6-13(7-9-14)10-11-19/h3-9,19H,2,10-11H2,1H3
InChIKeyARYSKLZZIBMOQQ-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-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107712395
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]-6-methylsulfanylbenzonitrile
CID 107712411
2-chloro-6-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 62495723
2-(4-ethylphenoxy)-6-fluorobenzonitrile
CID 52855348
2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177557
3-[4-(2-hydroxyethoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 141490730
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
2-[4-(aminomethyl)phenoxy]-6-bromobenzonitrile
CID 106485665
2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
CID 107680765
ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile
CID 160793966

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile (CID 107708779) is 2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile is CCSc1cccc(Oc2ccc(CCO)cc2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile?
The InChIKey is ARYSKLZZIBMOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-21-17-5-3-4-16(15(17)12-18)20-14-8-6-13(7-9-14)10-11-19/h3-9,19H,2,10-11H2,1H3.
What are the key properties of 2-ethylsulfanyl-6-[4-(2-hydroxyethyl)phenoxy]benzonitrile?
2-ethylsulfanyl-6-[4-(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-[4-(2-hydroxyethyl)phenoxy]benzonitrile is sourced from PubChem (CID 107708779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).