4-methylsulfonyloxane-4-carbonitrile

C7H11NO3S — CID 62474179

IUPAC4-methylsulfonyloxane-4-carbonitrile
SMILESCS(=O)(=O)C1(C#N)CCOCC1
InChIInChI=1S/C7H11NO3S/c1-12(9,10)7(6-8)2-4-11-5-3-7/h2-5H2,1H3
InChIKeyPTMPDDVLWUSFHV-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.10
Rot. Bonds1

About 4-methylsulfonyloxane-4-carbonitrile

4-methylsulfonyloxane-4-carbonitrile (PubChem CID 62474179) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 4-methylsulfonyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-methylsulfonyloxane-4-carbonitrile
PubChem CID62474179
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name4-methylsulfonyloxane-4-carbonitrile
SMILESCS(=O)(=O)C1(C#N)CCOCC1
InChIInChI=1S/C7H11NO3S/c1-12(9,10)7(6-8)2-4-11-5-3-7/h2-5H2,1H3
InChIKeyPTMPDDVLWUSFHV-UHFFFAOYSA-N
XLogP0.10
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyloxane-4-carbonitrile?
The IUPAC name of 4-methylsulfonyloxane-4-carbonitrile (CID 62474179) is 4-methylsulfonyloxane-4-carbonitrile.
What is the SMILES notation for 4-methylsulfonyloxane-4-carbonitrile?
The canonical SMILES for 4-methylsulfonyloxane-4-carbonitrile is CS(=O)(=O)C1(C#N)CCOCC1.
What is the InChIKey of 4-methylsulfonyloxane-4-carbonitrile?
The InChIKey is PTMPDDVLWUSFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-12(9,10)7(6-8)2-4-11-5-3-7/h2-5H2,1H3.
What are the key properties of 4-methylsulfonyloxane-4-carbonitrile?
4-methylsulfonyloxane-4-carbonitrile has a molecular weight of 189.24 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyloxane-4-carbonitrile is sourced from PubChem (CID 62474179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).