3-(1,1,3-trioxothiazinan-2-yl)propanenitrile

C7H10N2O3S — CID 117029980

IUPAC3-(1,1,3-trioxothiazinan-2-yl)propanenitrile
SMILESN#CCCN1C(=O)CCCS1(=O)=O
InChIInChI=1S/C7H10N2O3S/c8-4-2-5-9-7(10)3-1-6-13(9,11)12/h1-3,5-6H2
InChIKeyCNLCJCBOUHJHNC-UHFFFAOYSA-N
MW202.23 g/mol
LogP-0.15
Rot. Bonds2

About 3-(1,1,3-trioxothiazinan-2-yl)propanenitrile

3-(1,1,3-trioxothiazinan-2-yl)propanenitrile (PubChem CID 117029980) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-(1,1,3-trioxothiazinan-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,1,3-trioxothiazinan-2-yl)propanenitrile
PubChem CID117029980
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name3-(1,1,3-trioxothiazinan-2-yl)propanenitrile
SMILESN#CCCN1C(=O)CCCS1(=O)=O
InChIInChI=1S/C7H10N2O3S/c8-4-2-5-9-7(10)3-1-6-13(9,11)12/h1-3,5-6H2
InChIKeyCNLCJCBOUHJHNC-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-(1,1,3-trioxothiazinan-2-yl)propanenitrile?
The IUPAC name of 3-(1,1,3-trioxothiazinan-2-yl)propanenitrile (CID 117029980) is 3-(1,1,3-trioxothiazinan-2-yl)propanenitrile.
What is the SMILES notation for 3-(1,1,3-trioxothiazinan-2-yl)propanenitrile?
The canonical SMILES for 3-(1,1,3-trioxothiazinan-2-yl)propanenitrile is N#CCCN1C(=O)CCCS1(=O)=O.
What is the InChIKey of 3-(1,1,3-trioxothiazinan-2-yl)propanenitrile?
The InChIKey is CNLCJCBOUHJHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c8-4-2-5-9-7(10)3-1-6-13(9,11)12/h1-3,5-6H2.
What are the key properties of 3-(1,1,3-trioxothiazinan-2-yl)propanenitrile?
3-(1,1,3-trioxothiazinan-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-(1,1,3-trioxothiazinan-2-yl)propanenitrile is sourced from PubChem (CID 117029980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).