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

C9H16O2S — CID 70437146

IUPAC1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
SMILESCCC(C)C12OCC(CO1)CS2
InChIInChI=1S/C9H16O2S/c1-3-7(2)9-10-4-8(5-11-9)6-12-9/h7-8H,3-6H2,1-2H3
InChIKeyCCBVXQJYKUZUHM-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.10
Rot. Bonds2

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

1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane (PubChem CID 70437146) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
PubChem CID70437146
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
SMILESCCC(C)C12OCC(CO1)CS2
InChIInChI=1S/C9H16O2S/c1-3-7(2)9-10-4-8(5-11-9)6-12-9/h7-8H,3-6H2,1-2H3
InChIKeyCCBVXQJYKUZUHM-UHFFFAOYSA-N
XLogP2.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The IUPAC name of 1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane (CID 70437146) is 1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane.
What is the SMILES notation for 1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The canonical SMILES for 1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane is CCC(C)C12OCC(CO1)CS2.
What is the InChIKey of 1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The InChIKey is CCBVXQJYKUZUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-7(2)9-10-4-8(5-11-9)6-12-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane has a molecular weight of 188.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane is sourced from PubChem (CID 70437146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).