1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane

C9H16O2S — CID 70437870

IUPAC1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
SMILESCC(C)(C)C12OCC(CO1)CS2
InChIInChI=1S/C9H16O2S/c1-8(2,3)9-10-4-7(5-11-9)6-12-9/h7H,4-6H2,1-3H3
InChIKeyNWBIJELPLSLNOV-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.10
Rot. Bonds

About 1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane

1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane (PubChem CID 70437870) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
PubChem CID70437870
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
SMILESCC(C)(C)C12OCC(CO1)CS2
InChIInChI=1S/C9H16O2S/c1-8(2,3)9-10-4-7(5-11-9)6-12-9/h7H,4-6H2,1-3H3
InChIKeyNWBIJELPLSLNOV-UHFFFAOYSA-N
XLogP2.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The IUPAC name of 1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane (CID 70437870) is 1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane.
What is the SMILES notation for 1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The canonical SMILES for 1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane is CC(C)(C)C12OCC(CO1)CS2.
What is the InChIKey of 1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The InChIKey is NWBIJELPLSLNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-8(2,3)9-10-4-7(5-11-9)6-12-9/h7H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane has a molecular weight of 188.29 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane is sourced from PubChem (CID 70437870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).