2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile

C13H15NOS — CID 65493248

IUPAC2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCSc1ccc(OCC2(CC#N)CC2)cc1
InChIInChI=1S/C13H15NOS/c1-16-12-4-2-11(3-5-12)15-10-13(6-7-13)8-9-14/h2-5H,6-8,10H2,1H3
InChIKeyKNJCNWXWQDLQMH-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.48
Rot. Bonds5

About 2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile

2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile (PubChem CID 65493248) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile
PubChem CID65493248
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCSc1ccc(OCC2(CC#N)CC2)cc1
InChIInChI=1S/C13H15NOS/c1-16-12-4-2-11(3-5-12)15-10-13(6-7-13)8-9-14/h2-5H,6-8,10H2,1H3
InChIKeyKNJCNWXWQDLQMH-UHFFFAOYSA-N
XLogP3.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile (CID 65493248) is 2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile is CSc1ccc(OCC2(CC#N)CC2)cc1.
What is the InChIKey of 2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile?
The InChIKey is KNJCNWXWQDLQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-16-12-4-2-11(3-5-12)15-10-13(6-7-13)8-9-14/h2-5H,6-8,10H2,1H3.
What are the key properties of 2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile?
2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile has a molecular weight of 233.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65493248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).