3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile

C14H19NOS — CID 166903010

IUPAC3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile
SMILESCCCC(CC#N)COSc1ccc(C)cc1
InChIInChI=1S/C14H19NOS/c1-3-4-13(9-10-15)11-16-17-14-7-5-12(2)6-8-14/h5-8,13H,3-4,9,11H2,1-2H3
InChIKeySCFUROALJSDSMW-UHFFFAOYSA-N
MW249.38 g/mol
LogP4.35
Rot. Bonds7

About 3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile

3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile (PubChem CID 166903010) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile
PubChem CID166903010
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile
SMILESCCCC(CC#N)COSc1ccc(C)cc1
InChIInChI=1S/C14H19NOS/c1-3-4-13(9-10-15)11-16-17-14-7-5-12(2)6-8-14/h5-8,13H,3-4,9,11H2,1-2H3
InChIKeySCFUROALJSDSMW-UHFFFAOYSA-N
XLogP4.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile?
The IUPAC name of 3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile (CID 166903010) is 3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile?
The canonical SMILES for 3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile is CCCC(CC#N)COSc1ccc(C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile?
The InChIKey is SCFUROALJSDSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-4-13(9-10-15)11-16-17-14-7-5-12(2)6-8-14/h5-8,13H,3-4,9,11H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile?
3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile has a molecular weight of 249.38 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile is sourced from PubChem (CID 166903010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).