2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile

C9H13NO3S — CID 65394422

IUPAC2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO3S/c1-7(11)9(2,6-10)8-3-4-14(12,13)5-8/h8H,3-5H2,1-2H3
InChIKeyYNCVJVNBZSCGFK-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.54
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile

2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile (PubChem CID 65394422) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile
PubChem CID65394422
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO3S/c1-7(11)9(2,6-10)8-3-4-14(12,13)5-8/h8H,3-5H2,1-2H3
InChIKeyYNCVJVNBZSCGFK-UHFFFAOYSA-N
XLogP0.54
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile (CID 65394422) is 2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile is CC(=O)C(C)(C#N)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile?
The InChIKey is YNCVJVNBZSCGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7(11)9(2,6-10)8-3-4-14(12,13)5-8/h8H,3-5H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile?
2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile has a molecular weight of 215.27 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 65394422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).