2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile

C14H19NO2S — CID 63856464

IUPAC2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
SMILESCOCCCSCCCOc1ccccc1C#N
InChIInChI=1S/C14H19NO2S/c1-16-8-4-10-18-11-5-9-17-14-7-3-2-6-13(14)12-15/h2-3,6-7H,4-5,8-11H2,1H3
InChIKeyGNMLMFDBZCXXAU-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.10
Rot. Bonds9

About 2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile

2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile (PubChem CID 63856464) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
PubChem CID63856464
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
SMILESCOCCCSCCCOc1ccccc1C#N
InChIInChI=1S/C14H19NO2S/c1-16-8-4-10-18-11-5-9-17-14-7-3-2-6-13(14)12-15/h2-3,6-7H,4-5,8-11H2,1H3
InChIKeyGNMLMFDBZCXXAU-UHFFFAOYSA-N
XLogP3.10
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.10
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

2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-(methoxymethoxy)benzonitrile
CID 10352018
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile
CID 63696759
2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290130
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822
2-(5-chloropentoxy)benzonitrile
CID 43348424
2-[2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 61222956
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62269087
2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290124
2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile?
The IUPAC name of 2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile (CID 63856464) is 2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile is COCCCSCCCOc1ccccc1C#N.
What is the InChIKey of 2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile?
The InChIKey is GNMLMFDBZCXXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-16-8-4-10-18-11-5-9-17-14-7-3-2-6-13(14)12-15/h2-3,6-7H,4-5,8-11H2,1H3.
What are the key properties of 2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile?
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile has a molecular weight of 265.38 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile is sourced from PubChem (CID 63856464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).