(5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate

C8H12O4S — CID 539119

IUPAC(5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
SMILESCC(=O)OC1SCC2(C)OCC1O2
InChIInChI=1S/C8H12O4S/c1-5(9)11-7-6-3-10-8(2,12-6)4-13-7/h6-7H,3-4H2,1-2H3
InChIKeyKVAUWVZXYBUVDB-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.75
Rot. Bonds1

About (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate

(5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate (PubChem CID 539119) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate.

Molecular Properties

Compound Name(5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
PubChem CID539119
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
SMILESCC(=O)OC1SCC2(C)OCC1O2
InChIInChI=1S/C8H12O4S/c1-5(9)11-7-6-3-10-8(2,12-6)4-13-7/h6-7H,3-4H2,1-2H3
InChIKeyKVAUWVZXYBUVDB-UHFFFAOYSA-N
XLogP0.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-oxathian-2-one
CID 101370663
4-Methyl-5-athyl-6.8-dioxa-3-thia-bicyclo-[3.2.1]-octan
CID 129628576
(R)-2-[(R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
CID 139076898
5-Methyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 536590
4a,5-Dimethyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 537487
1,5-Dimethyl-2beta-acetoxy-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 537702
2beta-Acetoxy-4,4,5-trimethyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 537930
2beta-Acetoxy-4beta,5-dimethyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 539118
5-(2-Methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one
CID 59514940
(7-Acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl) acetate
CID 23262051
methyl 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propanoate
CID 56851307
[(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate
CID 101071647

Frequently Asked Questions

What is the IUPAC name of (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The IUPAC name of (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate (CID 539119) is (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate.
What is the SMILES notation for (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The canonical SMILES for (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate is CC(=O)OC1SCC2(C)OCC1O2.
What is the InChIKey of (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The InChIKey is KVAUWVZXYBUVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-5(9)11-7-6-3-10-8(2,12-6)4-13-7/h6-7H,3-4H2,1-2H3.
What are the key properties of (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
(5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate has a molecular weight of 204.25 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate is sourced from PubChem (CID 539119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).