3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile

C7H10N2O3S — CID 79875972

IUPAC3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile
SMILESCC1(C)C(=O)N(CCC#N)S1(=O)=O
InChIInChI=1S/C7H10N2O3S/c1-7(2)6(10)9(5-3-4-8)13(7,11)12/h3,5H2,1-2H3
InChIKeyGHBBISFNSBVQIO-UHFFFAOYSA-N
MW202.23 g/mol
LogP-0.15
Rot. Bonds2

About 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile (PubChem CID 79875972) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile
PubChem CID79875972
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile
SMILESCC1(C)C(=O)N(CCC#N)S1(=O)=O
InChIInChI=1S/C7H10N2O3S/c1-7(2)6(10)9(5-3-4-8)13(7,11)12/h3,5H2,1-2H3
InChIKeyGHBBISFNSBVQIO-UHFFFAOYSA-N
XLogP-0.15
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile (CID 79875972) is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile is CC1(C)C(=O)N(CCC#N)S1(=O)=O.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile?
The InChIKey is GHBBISFNSBVQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-7(2)6(10)9(5-3-4-8)13(7,11)12/h3,5H2,1-2H3.
What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile?
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile has a molecular weight of 202.23 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile is sourced from PubChem (CID 79875972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).