tert-butyl 1,2,6-thiadiazine-2-carboxylate

C8H12N2O2S — CID 174556510

IUPACtert-butyl 1,2,6-thiadiazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=NS1
InChIInChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-6-4-5-9-13-10/h4-6H,1-3H3
InChIKeyXXCHAJDVMFYKLF-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.38
Rot. Bonds

About tert-butyl 1,2,6-thiadiazine-2-carboxylate

tert-butyl 1,2,6-thiadiazine-2-carboxylate (PubChem CID 174556510) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is tert-butyl 1,2,6-thiadiazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,6-thiadiazine-2-carboxylate
PubChem CID174556510
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Nametert-butyl 1,2,6-thiadiazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=NS1
InChIInChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-6-4-5-9-13-10/h4-6H,1-3H3
InChIKeyXXCHAJDVMFYKLF-UHFFFAOYSA-N
XLogP2.38
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-tert-butyl-2H-pyridine-1-carboxylate
CID 167590283
tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
CID 155896869
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
tert-butyl 2H-pyridine-1-carboxylate
CID 15730582
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
tert-butyl (2R)-2-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169211759
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl pyrazole-1-carboxylate
CID 14499414
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,6-thiadiazine-2-carboxylate?
The IUPAC name of tert-butyl 1,2,6-thiadiazine-2-carboxylate (CID 174556510) is tert-butyl 1,2,6-thiadiazine-2-carboxylate.
What is the SMILES notation for tert-butyl 1,2,6-thiadiazine-2-carboxylate?
The canonical SMILES for tert-butyl 1,2,6-thiadiazine-2-carboxylate is CC(C)(C)OC(=O)N1C=CC=NS1.
What is the InChIKey of tert-butyl 1,2,6-thiadiazine-2-carboxylate?
The InChIKey is XXCHAJDVMFYKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-6-4-5-9-13-10/h4-6H,1-3H3.
What are the key properties of tert-butyl 1,2,6-thiadiazine-2-carboxylate?
tert-butyl 1,2,6-thiadiazine-2-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,6-thiadiazine-2-carboxylate is sourced from PubChem (CID 174556510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).