1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane

C10H18O2S — CID 70436440

IUPAC1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
SMILESCCCCC12OCC(CO1)C(C)S2
InChIInChI=1S/C10H18O2S/c1-3-4-5-10-11-6-9(7-12-10)8(2)13-10/h8-9H,3-7H2,1-2H3
InChIKeySPAJJTHMSTZARW-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.63
Rot. Bonds3

About 1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane

1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane (PubChem CID 70436440) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
PubChem CID70436440
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
SMILESCCCCC12OCC(CO1)C(C)S2
InChIInChI=1S/C10H18O2S/c1-3-4-5-10-11-6-9(7-12-10)8(2)13-10/h8-9H,3-7H2,1-2H3
InChIKeySPAJJTHMSTZARW-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(1,3-Dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane
CID 24977691
4-n-Propyl-1-[2-(prop-2-ynylthio)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 19373254
1-Butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
CID 54195781
1-Propyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
CID 67795038
1-Butan-2-yl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
CID 70437146
1-Tert-butyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane
CID 70437870
3-Tert-butyl-1,5-dioxa-9-thiaspiro[5.5]undecane
CID 178478856
(4aS,8aS)-2,2-dimethyl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine
CID 11789964

Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The IUPAC name of 1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane (CID 70436440) is 1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane.
What is the SMILES notation for 1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The canonical SMILES for 1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane is CCCCC12OCC(CO1)C(C)S2.
What is the InChIKey of 1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
The InChIKey is SPAJJTHMSTZARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-4-5-10-11-6-9(7-12-10)8(2)13-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane?
1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane has a molecular weight of 202.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-methyl-2,6-dioxa-7-thiabicyclo[2.2.2]octane is sourced from PubChem (CID 70436440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).