2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C10H15NO3S — CID 65392535

IUPAC2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCS(=O)(=O)CCC1(C#N)CC2CCC1O2
InChIInChI=1S/C10H15NO3S/c1-15(12,13)5-4-10(7-11)6-8-2-3-9(10)14-8/h8-9H,2-6H2,1H3
InChIKeyRTABZUUBXZTMOW-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.88
Rot. Bonds3

About 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65392535) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65392535
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCS(=O)(=O)CCC1(C#N)CC2CCC1O2
InChIInChI=1S/C10H15NO3S/c1-15(12,13)5-4-10(7-11)6-8-2-3-9(10)14-8/h8-9H,2-6H2,1H3
InChIKeyRTABZUUBXZTMOW-UHFFFAOYSA-N
XLogP0.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65393153
2-(3-chloropropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 83262032
2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 130513963
2-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395649
2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79224602
2-[2-(4-bromophenoxy)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65394608
2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65392945
2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395644
2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 105410578
2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 107057311
2-(3-ethylsulfonylpropyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65420745
2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65392740

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65392535) is 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is CS(=O)(=O)CCC1(C#N)CC2CCC1O2.
What is the InChIKey of 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is RTABZUUBXZTMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-15(12,13)5-4-10(7-11)6-8-2-3-9(10)14-8/h8-9H,2-6H2,1H3.
What are the key properties of 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 229.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65392535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).