2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate

C7H13N3O2S — CID 27370881

IUPAC2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate
SMILESCN1C[NH+](CC(=O)[O-])CN(C)C1=S
InChIInChI=1S/C7H13N3O2S/c1-8-4-10(3-6(11)12)5-9(2)7(8)13/h3-5H2,1-2H3,(H,11,12)
InChIKeyPDLFTVZIYBEACZ-UHFFFAOYSA-N
MW203.27 g/mol
LogP-3.30
Rot. Bonds2

About 2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate

2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate (PubChem CID 27370881) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate
PubChem CID27370881
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate
SMILESCN1C[NH+](CC(=O)[O-])CN(C)C1=S
InChIInChI=1S/C7H13N3O2S/c1-8-4-10(3-6(11)12)5-9(2)7(8)13/h3-5H2,1-2H3,(H,11,12)
InChIKeyPDLFTVZIYBEACZ-UHFFFAOYSA-N
XLogP-3.30
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 5-3.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate?
The IUPAC name of 2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate (CID 27370881) is 2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate?
The canonical SMILES for 2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate is CN1C[NH+](CC(=O)[O-])CN(C)C1=S.
What is the InChIKey of 2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate?
The InChIKey is PDLFTVZIYBEACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-8-4-10(3-6(11)12)5-9(2)7(8)13/h3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate?
2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate has a molecular weight of 203.27 g/mol, XLogP of -3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate is sourced from PubChem (CID 27370881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).