tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one

C17H32N2O5S2 — CID 161465916

IUPACtert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC1(C)C.CC1(C)CSCC(=O)N1
InChIInChI=1S/C11H21NO4S.C6H11NOS/c1-10(2,3)16-9(13)12-6-7-17(14,15)8-11(12,4)5;1-6(2)4-9-3-5(8)7-6/h6-8H2,1-5H3;3-4H2,1-2H3,(H,7,8)
InChIKeyWCKXCNXEUDFDQB-UHFFFAOYSA-N
MW408.59 g/mol
LogP2.06
Rot. Bonds

About tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one

tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one (PubChem CID 161465916) has the molecular formula C17H32N2O5S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one
PubChem CID161465916
Molecular FormulaC17H32N2O5S2
Molecular Weight408.59 g/mol
Exact Mass408.18
IUPAC Nametert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC1(C)C.CC1(C)CSCC(=O)N1
InChIInChI=1S/C11H21NO4S.C6H11NOS/c1-10(2,3)16-9(13)12-6-7-17(14,15)8-11(12,4)5;1-6(2)4-9-3-5(8)7-6/h6-8H2,1-5H3;3-4H2,1-2H3,(H,7,8)
InChIKeyWCKXCNXEUDFDQB-UHFFFAOYSA-N
XLogP2.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one with MolForge

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Related Compounds

tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate
CID 67034878
tert-butyl 2,2-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71607196
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 6-oxo-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 170907562
tert-butyl 4-oxo-6,9-diazaspiro[4.5]decane-6-carboxylate
CID 141188760
tert-butyl 2-amino-2-methylpiperidine-1-carboxylate
CID 69118170
tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 156758119
ditert-butyl (2S)-2-methylpiperazine-1,2-dicarboxylate
CID 86337386
tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate
CID 90205644
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69456813
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperidine-2-carboxylic acid
CID 66775083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one?
The IUPAC name of tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one (CID 161465916) is tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one.
What is the SMILES notation for tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one?
The canonical SMILES for tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one is CC(C)(C)OC(=O)N1CCS(=O)(=O)CC1(C)C.CC1(C)CSCC(=O)N1.
What is the InChIKey of tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one?
The InChIKey is WCKXCNXEUDFDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S.C6H11NOS/c1-10(2,3)16-9(13)12-6-7-17(14,15)8-11(12,4)5;1-6(2)4-9-3-5(8)7-6/h6-8H2,1-5H3;3-4H2,1-2H3,(H,7,8).
What are the key properties of tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one?
tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one has a molecular weight of 408.59 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one is sourced from PubChem (CID 161465916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).