3,3-dimethoxy-2-methylsulfonylpropanenitrile

C6H11NO4S — CID 115480778

IUPAC3,3-dimethoxy-2-methylsulfonylpropanenitrile
SMILESCOC(OC)C(C#N)S(C)(=O)=O
InChIInChI=1S/C6H11NO4S/c1-10-6(11-2)5(4-7)12(3,8)9/h5-6H,1-3H3
InChIKeyFNYJQMSZCWVWRO-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.46
Rot. Bonds4

About 3,3-dimethoxy-2-methylsulfonylpropanenitrile

3,3-dimethoxy-2-methylsulfonylpropanenitrile (PubChem CID 115480778) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 3,3-dimethoxy-2-methylsulfonylpropanenitrile.

Molecular Properties

Compound Name3,3-dimethoxy-2-methylsulfonylpropanenitrile
PubChem CID115480778
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name3,3-dimethoxy-2-methylsulfonylpropanenitrile
SMILESCOC(OC)C(C#N)S(C)(=O)=O
InChIInChI=1S/C6H11NO4S/c1-10-6(11-2)5(4-7)12(3,8)9/h5-6H,1-3H3
InChIKeyFNYJQMSZCWVWRO-UHFFFAOYSA-N
XLogP-0.46
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-2-methylsulfonylpropanenitrile?
The IUPAC name of 3,3-dimethoxy-2-methylsulfonylpropanenitrile (CID 115480778) is 3,3-dimethoxy-2-methylsulfonylpropanenitrile.
What is the SMILES notation for 3,3-dimethoxy-2-methylsulfonylpropanenitrile?
The canonical SMILES for 3,3-dimethoxy-2-methylsulfonylpropanenitrile is COC(OC)C(C#N)S(C)(=O)=O.
What is the InChIKey of 3,3-dimethoxy-2-methylsulfonylpropanenitrile?
The InChIKey is FNYJQMSZCWVWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-10-6(11-2)5(4-7)12(3,8)9/h5-6H,1-3H3.
What are the key properties of 3,3-dimethoxy-2-methylsulfonylpropanenitrile?
3,3-dimethoxy-2-methylsulfonylpropanenitrile has a molecular weight of 193.22 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-2-methylsulfonylpropanenitrile is sourced from PubChem (CID 115480778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).