tert-butyl 2H-thiazine-6-carboxylate

C9H13NO2S — CID 141181072

IUPACtert-butyl 2H-thiazine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC=CNS1
InChIInChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)7-5-4-6-10-13-7/h4-6,10H,1-3H3
InChIKeyQEAVJHVSTAOIOR-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.98
Rot. Bonds1

About tert-butyl 2H-thiazine-6-carboxylate

tert-butyl 2H-thiazine-6-carboxylate (PubChem CID 141181072) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is tert-butyl 2H-thiazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2H-thiazine-6-carboxylate
PubChem CID141181072
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Nametert-butyl 2H-thiazine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC=CNS1
InChIInChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)7-5-4-6-10-13-7/h4-6,10H,1-3H3
InChIKeyQEAVJHVSTAOIOR-UHFFFAOYSA-N
XLogP1.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2H-thiazine-6-carboxylate?
The IUPAC name of tert-butyl 2H-thiazine-6-carboxylate (CID 141181072) is tert-butyl 2H-thiazine-6-carboxylate.
What is the SMILES notation for tert-butyl 2H-thiazine-6-carboxylate?
The canonical SMILES for tert-butyl 2H-thiazine-6-carboxylate is CC(C)(C)OC(=O)C1=CC=CNS1.
What is the InChIKey of tert-butyl 2H-thiazine-6-carboxylate?
The InChIKey is QEAVJHVSTAOIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)7-5-4-6-10-13-7/h4-6,10H,1-3H3.
What are the key properties of tert-butyl 2H-thiazine-6-carboxylate?
tert-butyl 2H-thiazine-6-carboxylate has a molecular weight of 199.28 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2H-thiazine-6-carboxylate is sourced from PubChem (CID 141181072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).