tert-butyl 1,1-dioxothiolane-3-carboxylate

C9H16O4S — CID 64906849

IUPACtert-butyl 1,1-dioxothiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O4S/c1-9(2,3)13-8(10)7-4-5-14(11,12)6-7/h7H,4-6H2,1-3H3
InChIKeyLNJZESBMBPJISX-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.76
Rot. Bonds1

About tert-butyl 1,1-dioxothiolane-3-carboxylate

tert-butyl 1,1-dioxothiolane-3-carboxylate (PubChem CID 64906849) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is tert-butyl 1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxothiolane-3-carboxylate
PubChem CID64906849
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Nametert-butyl 1,1-dioxothiolane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O4S/c1-9(2,3)13-8(10)7-4-5-14(11,12)6-7/h7H,4-6H2,1-3H3
InChIKeyLNJZESBMBPJISX-UHFFFAOYSA-N
XLogP0.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxothiolane-3-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxothiolane-3-carboxylate (CID 64906849) is tert-butyl 1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxothiolane-3-carboxylate is CC(C)(C)OC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of tert-butyl 1,1-dioxothiolane-3-carboxylate?
The InChIKey is LNJZESBMBPJISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-9(2,3)13-8(10)7-4-5-14(11,12)6-7/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxothiolane-3-carboxylate?
tert-butyl 1,1-dioxothiolane-3-carboxylate has a molecular weight of 220.29 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 64906849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).