3-oxa-6-thiabicyclo[3.2.2]nonane

C7H12OS — CID 118210521

IUPAC3-oxa-6-thiabicyclo[3.2.2]nonane
SMILESC1CC2COCC1CS2
InChIInChI=1S/C7H12OS/c1-2-7-4-8-3-6(1)5-9-7/h6-7H,1-5H2
InChIKeyVXFNAFROLBJWCR-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.53
Rot. Bonds

About 3-oxa-6-thiabicyclo[3.2.2]nonane

3-oxa-6-thiabicyclo[3.2.2]nonane (PubChem CID 118210521) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-oxa-6-thiabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name3-oxa-6-thiabicyclo[3.2.2]nonane
PubChem CID118210521
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3-oxa-6-thiabicyclo[3.2.2]nonane
SMILESC1CC2COCC1CS2
InChIInChI=1S/C7H12OS/c1-2-7-4-8-3-6(1)5-9-7/h6-7H,1-5H2
InChIKeyVXFNAFROLBJWCR-UHFFFAOYSA-N
XLogP1.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-thiabicyclo[4.2.2]decane
CID 118210351
3-oxabicyclo[3.2.1]octane;hydrochloride
CID 118591405
2,5-dioxa-8-thiabicyclo[5.2.1]decane
CID 118210370
(3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane
CID 146233668
bicyclo[2.2.2]octane
CID 9235
2-thia-7-azabicyclo[3.3.2]decane
CID 118210123
2,7-dioxabicyclo[7.2.1]dodecane
CID 45098511
6-(oxolan-3-yl)-1,4-dioxepan-6-ol
CID 130559698
N-tert-butyl-4-(oxolan-3-yl)-1,3-thiazol-2-amine
CID 104744208
(1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane
CID 102479443
4-oxa-1-azabicyclo[4.2.2]decane
CID 118209761
11-propan-2-yl-8-oxa-11-azabicyclo[4.3.3]dodecane
CID 167139033

Frequently Asked Questions

What is the IUPAC name of 3-oxa-6-thiabicyclo[3.2.2]nonane?
The IUPAC name of 3-oxa-6-thiabicyclo[3.2.2]nonane (CID 118210521) is 3-oxa-6-thiabicyclo[3.2.2]nonane.
What is the SMILES notation for 3-oxa-6-thiabicyclo[3.2.2]nonane?
The canonical SMILES for 3-oxa-6-thiabicyclo[3.2.2]nonane is C1CC2COCC1CS2.
What is the InChIKey of 3-oxa-6-thiabicyclo[3.2.2]nonane?
The InChIKey is VXFNAFROLBJWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-2-7-4-8-3-6(1)5-9-7/h6-7H,1-5H2.
What are the key properties of 3-oxa-6-thiabicyclo[3.2.2]nonane?
3-oxa-6-thiabicyclo[3.2.2]nonane has a molecular weight of 144.24 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-6-thiabicyclo[3.2.2]nonane is sourced from PubChem (CID 118210521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).