3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile

C7H12N2O2S — CID 63166171

IUPAC3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile
SMILESCN(C)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C7H12N2O2S/c1-9(2)7(5-8)3-4-12(10,11)6-7/h3-4,6H2,1-2H3
InChIKeySFZIQMYLOCCBOS-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.37
Rot. Bonds1

About 3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile

3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 63166171) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile
PubChem CID63166171
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile
SMILESCN(C)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C7H12N2O2S/c1-9(2)7(5-8)3-4-12(10,11)6-7/h3-4,6H2,1-2H3
InChIKeySFZIQMYLOCCBOS-UHFFFAOYSA-N
XLogP-0.37
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile (CID 63166171) is 3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile is CN(C)C1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is SFZIQMYLOCCBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-9(2)7(5-8)3-4-12(10,11)6-7/h3-4,6H2,1-2H3.
What are the key properties of 3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile?
3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 188.25 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 63166171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).