tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate

C9H17NO3S — CID 175467340

IUPACtert-butyl 1-oxo-1,4-thiazinane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCCS1=O
InChIInChI=1S/C9H17NO3S/c1-9(2,3)13-8(11)7-6-10-4-5-14(7)12/h7,10H,4-6H2,1-3H3
InChIKeyYILPQWJYVGCMDC-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.05
Rot. Bonds1

About tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate

tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate (PubChem CID 175467340) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-oxo-1,4-thiazinane-2-carboxylate
PubChem CID175467340
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Nametert-butyl 1-oxo-1,4-thiazinane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCCS1=O
InChIInChI=1S/C9H17NO3S/c1-9(2,3)13-8(11)7-6-10-4-5-14(7)12/h7,10H,4-6H2,1-3H3
InChIKeyYILPQWJYVGCMDC-UHFFFAOYSA-N
XLogP0.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate (CID 175467340) is tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate is CC(C)(C)OC(=O)C1CNCCS1=O.
What is the InChIKey of tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate?
The InChIKey is YILPQWJYVGCMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-9(2,3)13-8(11)7-6-10-4-5-14(7)12/h7,10H,4-6H2,1-3H3.
What are the key properties of tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate?
tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate has a molecular weight of 219.31 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 175467340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).