tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate

C8H14O6S — CID 90004186

IUPACtert-butyl (2,2-dioxooxathiolan-3-yl) carbonate
SMILESCC(C)(C)OC(=O)OC1CCOS1(=O)=O
InChIInChI=1S/C8H14O6S/c1-8(2,3)14-7(9)13-6-4-5-12-15(6,10)11/h6H,4-5H2,1-3H3
InChIKeyQYJCKQAGZPFUEA-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.01
Rot. Bonds1

About tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate

tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate (PubChem CID 90004186) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (2,2-dioxooxathiolan-3-yl) carbonate
PubChem CID90004186
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Nametert-butyl (2,2-dioxooxathiolan-3-yl) carbonate
SMILESCC(C)(C)OC(=O)OC1CCOS1(=O)=O
InChIInChI=1S/C8H14O6S/c1-8(2,3)14-7(9)13-6-4-5-12-15(6,10)11/h6H,4-5H2,1-3H3
InChIKeyQYJCKQAGZPFUEA-UHFFFAOYSA-N
XLogP1.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate
CID 90002320
(2,2-dioxooxathiolan-3-yl) ethyl carbonate
CID 90002943
tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 118424046
tert-butyl (4-cyclohexyloxycarbonyloxycyclohexyl) carbonate
CID 23066168
tert-butyl piperidin-4-yl carbonate
CID 22078382
tert-butyl (4-propan-2-yloxycarbonyloxycyclohexyl) carbonate
CID 23066882
4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate
CID 162197583
tert-butyl (1-methylpyrrolidin-2-yl) carbonate
CID 54554292
tert-butyl (4,4-dimethyl-2,2-dioxooxathiazinan-3-yl) carbonate
CID 87699008
tert-butyl carboxy carbonate;1,4-dioxane
CID 158983783
tert-butyl [(2E)-4-hydroxycyclooct-2-en-1-yl] carbonate
CID 118458845
tert-butyl (3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidine-1-carboxylate
CID 129320006

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate?
The IUPAC name of tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate (CID 90004186) is tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate.
What is the SMILES notation for tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate?
The canonical SMILES for tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate is CC(C)(C)OC(=O)OC1CCOS1(=O)=O.
What is the InChIKey of tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate?
The InChIKey is QYJCKQAGZPFUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-8(2,3)14-7(9)13-6-4-5-12-15(6,10)11/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate?
tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate has a molecular weight of 238.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2,2-dioxooxathiolan-3-yl) carbonate is sourced from PubChem (CID 90004186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).