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

C6H8N2O3S — CID 117029979

IUPAC2-(1,1,3-trioxothiazinan-2-yl)acetonitrile
SMILESN#CCN1C(=O)CCCS1(=O)=O
InChIInChI=1S/C6H8N2O3S/c7-3-4-8-6(9)2-1-5-12(8,10)11/h1-2,4-5H2
InChIKeyXUZKUTLBPXSJLZ-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.54
Rot. Bonds1

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

2-(1,1,3-trioxothiazinan-2-yl)acetonitrile (PubChem CID 117029979) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 2-(1,1,3-trioxothiazinan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,1,3-trioxothiazinan-2-yl)acetonitrile
PubChem CID117029979
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name2-(1,1,3-trioxothiazinan-2-yl)acetonitrile
SMILESN#CCN1C(=O)CCCS1(=O)=O
InChIInChI=1S/C6H8N2O3S/c7-3-4-8-6(9)2-1-5-12(8,10)11/h1-2,4-5H2
InChIKeyXUZKUTLBPXSJLZ-UHFFFAOYSA-N
XLogP-0.54
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxothiazinan-2-yl)acetonitrile?
The IUPAC name of 2-(1,1,3-trioxothiazinan-2-yl)acetonitrile (CID 117029979) is 2-(1,1,3-trioxothiazinan-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,1,3-trioxothiazinan-2-yl)acetonitrile?
The canonical SMILES for 2-(1,1,3-trioxothiazinan-2-yl)acetonitrile is N#CCN1C(=O)CCCS1(=O)=O.
What is the InChIKey of 2-(1,1,3-trioxothiazinan-2-yl)acetonitrile?
The InChIKey is XUZKUTLBPXSJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c7-3-4-8-6(9)2-1-5-12(8,10)11/h1-2,4-5H2.
What are the key properties of 2-(1,1,3-trioxothiazinan-2-yl)acetonitrile?
2-(1,1,3-trioxothiazinan-2-yl)acetonitrile has a molecular weight of 188.21 g/mol, XLogP of -0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxothiazinan-2-yl)acetonitrile is sourced from PubChem (CID 117029979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).