4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile

C14H19NOS — CID 82531246

IUPAC4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile
SMILESCc1cccc(OCCCSCCCC#N)c1
InChIInChI=1S/C14H19NOS/c1-13-6-4-7-14(12-13)16-9-5-11-17-10-3-2-8-15/h4,6-7,12H,2-3,5,9-11H2,1H3
InChIKeyXLXWSFMKZFNLGJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.80
Rot. Bonds8

About 4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile

4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile (PubChem CID 82531246) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile
PubChem CID82531246
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile
SMILESCc1cccc(OCCCSCCCC#N)c1
InChIInChI=1S/C14H19NOS/c1-13-6-4-7-14(12-13)16-9-5-11-17-10-3-2-8-15/h4,6-7,12H,2-3,5,9-11H2,1H3
InChIKeyXLXWSFMKZFNLGJ-UHFFFAOYSA-N
XLogP3.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
CID 21333855
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine
CID 66229530
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile
CID 115651546
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
3-[3-(3-methylphenoxy)propylsulfanyl]pyrazin-2-amine
CID 106679289

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile?
The IUPAC name of 4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile (CID 82531246) is 4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile.
What is the SMILES notation for 4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile?
The canonical SMILES for 4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile is Cc1cccc(OCCCSCCCC#N)c1.
What is the InChIKey of 4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile?
The InChIKey is XLXWSFMKZFNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-13-6-4-7-14(12-13)16-9-5-11-17-10-3-2-8-15/h4,6-7,12H,2-3,5,9-11H2,1H3.
What are the key properties of 4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile?
4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile has a molecular weight of 249.38 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile is sourced from PubChem (CID 82531246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).