4-(2-propylsulfanylethoxy)benzonitrile

C12H15NOS — CID 43290089

IUPAC4-(2-propylsulfanylethoxy)benzonitrile
SMILESCCCSCCOc1ccc(C#N)cc1
InChIInChI=1S/C12H15NOS/c1-2-8-15-9-7-14-12-5-3-11(10-13)4-6-12/h3-6H,2,7-9H2,1H3
InChIKeyGWNBOCFHYWDXLC-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.08
Rot. Bonds6

About 4-(2-propylsulfanylethoxy)benzonitrile

4-(2-propylsulfanylethoxy)benzonitrile (PubChem CID 43290089) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-(2-propylsulfanylethoxy)benzonitrile.

Molecular Properties

Compound Name4-(2-propylsulfanylethoxy)benzonitrile
PubChem CID43290089
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name4-(2-propylsulfanylethoxy)benzonitrile
SMILESCCCSCCOc1ccc(C#N)cc1
InChIInChI=1S/C12H15NOS/c1-2-8-15-9-7-14-12-5-3-11(10-13)4-6-12/h3-6H,2,7-9H2,1H3
InChIKeyGWNBOCFHYWDXLC-UHFFFAOYSA-N
XLogP3.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.08
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 4-(2-propylsulfanylethoxy)benzonitrile?
The IUPAC name of 4-(2-propylsulfanylethoxy)benzonitrile (CID 43290089) is 4-(2-propylsulfanylethoxy)benzonitrile.
What is the SMILES notation for 4-(2-propylsulfanylethoxy)benzonitrile?
The canonical SMILES for 4-(2-propylsulfanylethoxy)benzonitrile is CCCSCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-propylsulfanylethoxy)benzonitrile?
The InChIKey is GWNBOCFHYWDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-8-15-9-7-14-12-5-3-11(10-13)4-6-12/h3-6H,2,7-9H2,1H3.
What are the key properties of 4-(2-propylsulfanylethoxy)benzonitrile?
4-(2-propylsulfanylethoxy)benzonitrile has a molecular weight of 221.33 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propylsulfanylethoxy)benzonitrile is sourced from PubChem (CID 43290089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).