ethyl 1,4-thiazine-4-carboxylate

C7H9NO2S — CID 70183517

IUPACethyl 1,4-thiazine-4-carboxylate
SMILESCCOC(=O)N1C=CSC=C1
InChIInChI=1S/C7H9NO2S/c1-2-10-7(9)8-3-5-11-6-4-8/h3-6H,2H2,1H3
InChIKeyIXUJFRSWGHOEOB-UHFFFAOYSA-N
MW171.22 g/mol
LogP2.13
Rot. Bonds1

About ethyl 1,4-thiazine-4-carboxylate

ethyl 1,4-thiazine-4-carboxylate (PubChem CID 70183517) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is ethyl 1,4-thiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-thiazine-4-carboxylate
PubChem CID70183517
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Nameethyl 1,4-thiazine-4-carboxylate
SMILESCCOC(=O)N1C=CSC=C1
InChIInChI=1S/C7H9NO2S/c1-2-10-7(9)8-3-5-11-6-4-8/h3-6H,2H2,1H3
InChIKeyIXUJFRSWGHOEOB-UHFFFAOYSA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-thiazine-4-carboxylate?
The IUPAC name of ethyl 1,4-thiazine-4-carboxylate (CID 70183517) is ethyl 1,4-thiazine-4-carboxylate.
What is the SMILES notation for ethyl 1,4-thiazine-4-carboxylate?
The canonical SMILES for ethyl 1,4-thiazine-4-carboxylate is CCOC(=O)N1C=CSC=C1.
What is the InChIKey of ethyl 1,4-thiazine-4-carboxylate?
The InChIKey is IXUJFRSWGHOEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-2-10-7(9)8-3-5-11-6-4-8/h3-6H,2H2,1H3.
What are the key properties of ethyl 1,4-thiazine-4-carboxylate?
ethyl 1,4-thiazine-4-carboxylate has a molecular weight of 171.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-thiazine-4-carboxylate is sourced from PubChem (CID 70183517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).