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

C9H16O2S — CID 54195781

IUPAC1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
SMILESCCCCC12OCC(CO1)CS2
InChIInChI=1S/C9H16O2S/c1-2-3-4-9-10-5-8(6-11-9)7-12-9/h8H,2-7H2,1H3
InChIKeyPLROJLUMQLRYND-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.24
Rot. Bonds3

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

1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane (PubChem CID 54195781) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
PubChem CID54195781
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
SMILESCCCCC12OCC(CO1)CS2
InChIInChI=1S/C9H16O2S/c1-2-3-4-9-10-5-8(6-11-9)7-12-9/h8H,2-7H2,1H3
InChIKeyPLROJLUMQLRYND-UHFFFAOYSA-N
XLogP2.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The IUPAC name of 1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane (CID 54195781) is 1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane.
What is the SMILES notation for 1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The canonical SMILES for 1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane is CCCCC12OCC(CO1)CS2.
What is the InChIKey of 1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The InChIKey is PLROJLUMQLRYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-3-4-9-10-5-8(6-11-9)7-12-9/h8H,2-7H2,1H3.
What are the key properties of 1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane has a molecular weight of 188.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane is sourced from PubChem (CID 54195781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).