3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile

C12H15NOS — CID 64537358

IUPAC3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile
SMILESCOCCSCC(C#N)c1ccccc1
InChIInChI=1S/C12H15NOS/c1-14-7-8-15-10-12(9-13)11-5-3-2-4-6-11/h2-6,12H,7-8,10H2,1H3
InChIKeyLATGXNFQMRMAEP-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.67
Rot. Bonds6

About 3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile

3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile (PubChem CID 64537358) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile
PubChem CID64537358
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile
SMILESCOCCSCC(C#N)c1ccccc1
InChIInChI=1S/C12H15NOS/c1-14-7-8-15-10-12(9-13)11-5-3-2-4-6-11/h2-6,12H,7-8,10H2,1H3
InChIKeyLATGXNFQMRMAEP-UHFFFAOYSA-N
XLogP2.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile?
The IUPAC name of 3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile (CID 64537358) is 3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile is COCCSCC(C#N)c1ccccc1.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile?
The InChIKey is LATGXNFQMRMAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-14-7-8-15-10-12(9-13)11-5-3-2-4-6-11/h2-6,12H,7-8,10H2,1H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile?
3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile has a molecular weight of 221.32 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)-2-phenylpropanenitrile is sourced from PubChem (CID 64537358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).