2,5-dioxa-8-thiabicyclo[5.2.1]decane

C7H12O2S — CID 118210370

IUPAC2,5-dioxa-8-thiabicyclo[5.2.1]decane
SMILESC1COC2CSC(CO1)C2
InChIInChI=1S/C7H12O2S/c1-2-9-6-3-7(4-8-1)10-5-6/h6-7H,1-5H2
InChIKeyNLMOXLDWHQOOSR-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.91
Rot. Bonds

About 2,5-dioxa-8-thiabicyclo[5.2.1]decane

2,5-dioxa-8-thiabicyclo[5.2.1]decane (PubChem CID 118210370) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2,5-dioxa-8-thiabicyclo[5.2.1]decane.

Molecular Properties

Compound Name2,5-dioxa-8-thiabicyclo[5.2.1]decane
PubChem CID118210370
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2,5-dioxa-8-thiabicyclo[5.2.1]decane
SMILESC1COC2CSC(CO1)C2
InChIInChI=1S/C7H12O2S/c1-2-9-6-3-7(4-8-1)10-5-6/h6-7H,1-5H2
InChIKeyNLMOXLDWHQOOSR-UHFFFAOYSA-N
XLogP0.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(1,3-dioxol-2-yl)-1,4-dioxane
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2,7-dioxabicyclo[7.2.1]dodecane
CID 45098511
CID 102113996
CID 102113996
2-oxa-5-thiabicyclo[2.2.0]hexane
CID 118209566
(2-methyloxirane);oxirane
CID 173423277
18-(1,4,7,10,13,16-hexaoxacyclononadec-18-yl)-1,4,7,10,13,16-hexaoxacyclononadecane
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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxa-8-thiabicyclo[5.2.1]decane?
The IUPAC name of 2,5-dioxa-8-thiabicyclo[5.2.1]decane (CID 118210370) is 2,5-dioxa-8-thiabicyclo[5.2.1]decane.
What is the SMILES notation for 2,5-dioxa-8-thiabicyclo[5.2.1]decane?
The canonical SMILES for 2,5-dioxa-8-thiabicyclo[5.2.1]decane is C1COC2CSC(CO1)C2.
What is the InChIKey of 2,5-dioxa-8-thiabicyclo[5.2.1]decane?
The InChIKey is NLMOXLDWHQOOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-2-9-6-3-7(4-8-1)10-5-6/h6-7H,1-5H2.
What are the key properties of 2,5-dioxa-8-thiabicyclo[5.2.1]decane?
2,5-dioxa-8-thiabicyclo[5.2.1]decane has a molecular weight of 160.24 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxa-8-thiabicyclo[5.2.1]decane is sourced from PubChem (CID 118210370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).