2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile

C17H17NO2S — CID 63647471

IUPAC2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile
SMILESCSc1ccccc1OCCOc1ccc(CC#N)cc1
InChIInChI=1S/C17H17NO2S/c1-21-17-5-3-2-4-16(17)20-13-12-19-15-8-6-14(7-9-15)10-11-18/h2-9H,10,12-13H2,1H3
InChIKeyCROTZIWNLXALQV-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.93
Rot. Bonds7

About 2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile

2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile (PubChem CID 63647471) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile
PubChem CID63647471
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile
SMILESCSc1ccccc1OCCOc1ccc(CC#N)cc1
InChIInChI=1S/C17H17NO2S/c1-21-17-5-3-2-4-16(17)20-13-12-19-15-8-6-14(7-9-15)10-11-18/h2-9H,10,12-13H2,1H3
InChIKeyCROTZIWNLXALQV-UHFFFAOYSA-N
XLogP3.93
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647307
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
CID 43289842
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
N-methyl-1-[3-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]methanamine
CID 63649076
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
1-but-3-ynoxy-2-methylsulfanylbenzene
CID 63649311
3-(2-methylsulfanylphenoxy)propan-1-ol
CID 63648478
3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647649
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
2-[4-[2-[(2-chlorophenyl)methoxy]ethoxy]phenyl]acetonitrile
CID 43289444

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile (CID 63647471) is 2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile is CSc1ccccc1OCCOc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile?
The InChIKey is CROTZIWNLXALQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-21-17-5-3-2-4-16(17)20-13-12-19-15-8-6-14(7-9-15)10-11-18/h2-9H,10,12-13H2,1H3.
What are the key properties of 2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile?
2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 63647471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).