methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate

C9H8N2O4S2 — CID 17096176

IUPACmethyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)(=O)NC(c2cccs2)=C1
InChIInChI=1S/C9H8N2O4S2/c1-15-9(12)7-5-6(8-3-2-4-16-8)10-17(13,14)11-7/h2-5,10H,1H3
InChIKeyFWNUAQRQBLVRPZ-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.55
Rot. Bonds2

About methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate

methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate (PubChem CID 17096176) has the molecular formula C9H8N2O4S2 and a molecular weight of 272.31 g/mol. Its IUPAC name is methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate
PubChem CID17096176
Molecular FormulaC9H8N2O4S2
Molecular Weight272.31 g/mol
Exact Mass271.99
IUPAC Namemethyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)(=O)NC(c2cccs2)=C1
InChIInChI=1S/C9H8N2O4S2/c1-15-9(12)7-5-6(8-3-2-4-16-8)10-17(13,14)11-7/h2-5,10H,1H3
InChIKeyFWNUAQRQBLVRPZ-UHFFFAOYSA-N
XLogP0.55
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate?
The IUPAC name of methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate (CID 17096176) is methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate is COC(=O)C1=NS(=O)(=O)NC(c2cccs2)=C1.
What is the InChIKey of methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate?
The InChIKey is FWNUAQRQBLVRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S2/c1-15-9(12)7-5-6(8-3-2-4-16-8)10-17(13,14)11-7/h2-5,10H,1H3.
What are the key properties of methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate?
methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate has a molecular weight of 272.31 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-3-thiophen-2-yl-2H-1,2,6-thiadiazine-5-carboxylate is sourced from PubChem (CID 17096176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).