2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile

C7H11NOS — CID 145478638

IUPAC2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile
SMILESCSOCC1(CC#N)CC1
InChIInChI=1S/C7H11NOS/c1-10-9-6-7(2-3-7)4-5-8/h2-4,6H2,1H3
InChIKeyLIFDGLXXMILEPK-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.97
Rot. Bonds4

About 2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile

2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile (PubChem CID 145478638) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile
PubChem CID145478638
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile
SMILESCSOCC1(CC#N)CC1
InChIInChI=1S/C7H11NOS/c1-10-9-6-7(2-3-7)4-5-8/h2-4,6H2,1H3
InChIKeyLIFDGLXXMILEPK-UHFFFAOYSA-N
XLogP1.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.97
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 2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile (CID 145478638) is 2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile is CSOCC1(CC#N)CC1.
What is the InChIKey of 2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile?
The InChIKey is LIFDGLXXMILEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-10-9-6-7(2-3-7)4-5-8/h2-4,6H2,1H3.
What are the key properties of 2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile?
2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile has a molecular weight of 157.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 145478638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).