(4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate

C9H14O4S — CID 539118

IUPAC(4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
SMILESCC(=O)OC1SC(C)C2(C)OCC1O2
InChIInChI=1S/C9H14O4S/c1-5-9(3)11-4-7(13-9)8(14-5)12-6(2)10/h5,7-8H,4H2,1-3H3
InChIKeyAELZERYTNHZVJH-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.14
Rot. Bonds1

About (4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate

(4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate (PubChem CID 539118) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate.

Molecular Properties

Compound Name(4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
PubChem CID539118
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
SMILESCC(=O)OC1SC(C)C2(C)OCC1O2
InChIInChI=1S/C9H14O4S/c1-5-9(3)11-4-7(13-9)8(14-5)12-6(2)10/h5,7-8H,4H2,1-3H3
InChIKeyAELZERYTNHZVJH-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

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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-5-methyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 539119
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 (4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The IUPAC name of (4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate (CID 539118) is (4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate.
What is the SMILES notation for (4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The canonical SMILES for (4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate is CC(=O)OC1SC(C)C2(C)OCC1O2.
What is the InChIKey of (4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The InChIKey is AELZERYTNHZVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-5-9(3)11-4-7(13-9)8(14-5)12-6(2)10/h5,7-8H,4H2,1-3H3.
What are the key properties of (4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
(4,5-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 (4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate is sourced from PubChem (CID 539118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).