2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile

C7H11NO3S — CID 89250939

IUPAC2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile
SMILESCS(=O)(=O)CC1(CC#N)COC1
InChIInChI=1S/C7H11NO3S/c1-12(9,10)6-7(2-3-8)4-11-5-7/h2,4-6H2,1H3
InChIKeyBYVGRLIXLXXPQD-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.04
Rot. Bonds3

About 2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile

2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile (PubChem CID 89250939) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile
PubChem CID89250939
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile
SMILESCS(=O)(=O)CC1(CC#N)COC1
InChIInChI=1S/C7H11NO3S/c1-12(9,10)6-7(2-3-8)4-11-5-7/h2,4-6H2,1H3
InChIKeyBYVGRLIXLXXPQD-UHFFFAOYSA-N
XLogP-0.04
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile?
The IUPAC name of 2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile (CID 89250939) is 2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile?
The canonical SMILES for 2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile is CS(=O)(=O)CC1(CC#N)COC1.
What is the InChIKey of 2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile?
The InChIKey is BYVGRLIXLXXPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-12(9,10)6-7(2-3-8)4-11-5-7/h2,4-6H2,1H3.
What are the key properties of 2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile?
2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile has a molecular weight of 189.24 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfonylmethyl)oxetan-3-yl]acetonitrile is sourced from PubChem (CID 89250939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).