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

C10H16O4S — CID 537930

IUPAC(4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
SMILESCC(=O)OC1SC(C)(C)C2(C)OCC1O2
InChIInChI=1S/C10H16O4S/c1-6(11)13-8-7-5-12-10(4,14-7)9(2,3)15-8/h7-8H,5H2,1-4H3
InChIKeyUKXJVNWYHLUQMD-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.53
Rot. Bonds1

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

(4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate (PubChem CID 537930) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is (4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate.

Molecular Properties

Compound Name(4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
PubChem CID537930
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name(4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate
SMILESCC(=O)OC1SC(C)(C)C2(C)OCC1O2
InChIInChI=1S/C10H16O4S/c1-6(11)13-8-7-5-12-10(4,14-7)9(2,3)15-8/h7-8H,5H2,1-4H3
InChIKeyUKXJVNWYHLUQMD-UHFFFAOYSA-N
XLogP1.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-Dimethyl-2beta-acetoxy-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 537702
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
4,4,5-Trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane
CID 554057
(1R,5R)-4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane
CID 11062911
(5R)-4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane
CID 101158163
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylsulfanylacetate
CID 144775228

Frequently Asked Questions

What is the IUPAC name of (4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The IUPAC name of (4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate (CID 537930) is (4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate.
What is the SMILES notation for (4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The canonical SMILES for (4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate is CC(=O)OC1SC(C)(C)C2(C)OCC1O2.
What is the InChIKey of (4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
The InChIKey is UKXJVNWYHLUQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-6(11)13-8-7-5-12-10(4,14-7)9(2,3)15-8/h7-8H,5H2,1-4H3.
What are the key properties of (4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate?
(4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate has a molecular weight of 232.30 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octan-2-yl) acetate is sourced from PubChem (CID 537930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).