2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile

C15H21NO3S — CID 103177557

IUPAC2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile
SMILESCCSc1cccc(OCCOCCCOC)c1C#N
InChIInChI=1S/C15H21NO3S/c1-3-20-15-7-4-6-14(13(15)12-16)19-11-10-18-9-5-8-17-2/h4,6-7H,3,5,8-11H2,1-2H3
InChIKeyKFWXUPFBNSLFHW-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.10
Rot. Bonds10

About 2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile

2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile (PubChem CID 103177557) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile
PubChem CID103177557
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile
SMILESCCSc1cccc(OCCOCCCOC)c1C#N
InChIInChI=1S/C15H21NO3S/c1-3-20-15-7-4-6-14(13(15)12-16)19-11-10-18-9-5-8-17-2/h4,6-7H,3,5,8-11H2,1-2H3
InChIKeyKFWXUPFBNSLFHW-UHFFFAOYSA-N
XLogP3.10
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide
CID 103402530
[2-ethylsulfanyl-6-[2-(2-methoxyethoxy)ethoxy]phenyl]methanamine
CID 104559840
2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile
CID 113385649
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
1-[2-(3-methoxypropoxy)ethoxy]naphthalene
CID 103184395
2-chloro-6-(3-ethoxypropoxy)benzonitrile
CID 79032993
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563
2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 60918283
2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile
CID 113385672
2-ethylsulfanyl-6-[2-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107712395
2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile
CID 106201482

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile (CID 103177557) is 2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile is CCSc1cccc(OCCOCCCOC)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The InChIKey is KFWXUPFBNSLFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-20-15-7-4-6-14(13(15)12-16)19-11-10-18-9-5-8-17-2/h4,6-7H,3,5,8-11H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile has a molecular weight of 295.40 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile is sourced from PubChem (CID 103177557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).