3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane

C8H12O4S — CID 4522991

IUPAC3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane
SMILESC1OCC2SC3COCOC3C2O1
InChIInChI=1S/C8H12O4S/c1-5-7(11-3-9-1)8-6(13-5)2-10-4-12-8/h5-8H,1-4H2
InChIKeyZOASYXZHAJMTHL-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.22
Rot. Bonds

About 3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane

3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane (PubChem CID 4522991) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane
PubChem CID4522991
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane
SMILESC1OCC2SC3COCOC3C2O1
InChIInChI=1S/C8H12O4S/c1-5-7(11-3-9-1)8-6(13-5)2-10-4-12-8/h5-8H,1-4H2
InChIKeyZOASYXZHAJMTHL-UHFFFAOYSA-N
XLogP0.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 13133853
5-iodo-4-methyl-1,3-dioxane
CID 151448925
(4aR,6S,7R,8R,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 126761370
CID 90294374
CID 90294374
[(4S,5R)-4-[(4R,5S)-5-acetyloxy-1,3-dioxan-4-yl]-1,3-dioxan-5-yl] acetate
CID 121015837
[(4R,4aR,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methanol
CID 130978557
methane;4-methyl-1,3-dioxolane;dihydrochloride
CID 174714433
(4aR,7R,7aR)-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 130926096
7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 130151867
1,3-dioxolan-4-ylmethanediol
CID 67191483
CID 59677627
CID 59677627
(4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11514180

Frequently Asked Questions

What is the IUPAC name of 3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of 3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane (CID 4522991) is 3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for 3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for 3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane is C1OCC2SC3COCOC3C2O1.
What is the InChIKey of 3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane?
The InChIKey is ZOASYXZHAJMTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-5-7(11-3-9-1)8-6(13-5)2-10-4-12-8/h5-8H,1-4H2.
What are the key properties of 3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane?
3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane has a molecular weight of 204.25 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 4522991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).