tert-butyl 1,3-dithiane-2-carboxylate

C9H16O2S2 — CID 86007917

IUPACtert-butyl 1,3-dithiane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1SCCCS1
InChIInChI=1S/C9H16O2S2/c1-9(2,3)11-7(10)8-12-5-4-6-13-8/h8H,4-6H2,1-3H3
InChIKeyXFOSSWURHBTEDR-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl 1,3-dithiane-2-carboxylate

tert-butyl 1,3-dithiane-2-carboxylate (PubChem CID 86007917) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is tert-butyl 1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3-dithiane-2-carboxylate
PubChem CID86007917
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Nametert-butyl 1,3-dithiane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1SCCCS1
InChIInChI=1S/C9H16O2S2/c1-9(2,3)11-7(10)8-12-5-4-6-13-8/h8H,4-6H2,1-3H3
InChIKeyXFOSSWURHBTEDR-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-dithiane-2-carboxylate?
The IUPAC name of tert-butyl 1,3-dithiane-2-carboxylate (CID 86007917) is tert-butyl 1,3-dithiane-2-carboxylate.
What is the SMILES notation for tert-butyl 1,3-dithiane-2-carboxylate?
The canonical SMILES for tert-butyl 1,3-dithiane-2-carboxylate is CC(C)(C)OC(=O)C1SCCCS1.
What is the InChIKey of tert-butyl 1,3-dithiane-2-carboxylate?
The InChIKey is XFOSSWURHBTEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-9(2,3)11-7(10)8-12-5-4-6-13-8/h8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 1,3-dithiane-2-carboxylate?
tert-butyl 1,3-dithiane-2-carboxylate has a molecular weight of 220.36 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-dithiane-2-carboxylate is sourced from PubChem (CID 86007917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).