(1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate

C9H14O4S — CID 537702

IUPAC(1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
SMILESCC(=O)OC1SCC2(C)OCC1(C)O2
InChIInChI=1S/C9H14O4S/c1-6(10)12-7-8(2)4-11-9(3,13-8)5-14-7/h7H,4-5H2,1-3H3
InChIKeyOXUNDINZTUWVQY-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.14
Rot. Bonds1

About (1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate

(1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate (PubChem CID 537702) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate.

Molecular Properties

Compound Name(1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
PubChem CID537702
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
SMILESCC(=O)OC1SCC2(C)OCC1(C)O2
InChIInChI=1S/C9H14O4S/c1-6(10)12-7-8(2)4-11-9(3,13-8)5-14-7/h7H,4-5H2,1-3H3
InChIKeyOXUNDINZTUWVQY-UHFFFAOYSA-N
XLogP1.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,5-dimethyl-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

1,5-Dimethyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 537873
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
2beta-Acetoxy-5-methyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 539119

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The IUPAC name of (1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate (CID 537702) is (1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate.
What is the SMILES notation for (1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The canonical SMILES for (1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate is CC(=O)OC1SCC2(C)OCC1(C)O2.
What is the InChIKey of (1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The InChIKey is OXUNDINZTUWVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-6(10)12-7-8(2)4-11-9(3,13-8)5-14-7/h7H,4-5H2,1-3H3.
What are the key properties of (1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
(1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate has a molecular weight of 218.27 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate is sourced from PubChem (CID 537702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).