4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane

C8H14O2S — CID 554057

IUPAC4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane
SMILESCC12OCC(CSC1(C)C)O2
InChIInChI=1S/C8H14O2S/c1-7(2)8(3)9-4-6(10-8)5-11-7/h6H,4-5H2,1-3H3
InChIKeyGVUDOWQPVVUZDI-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.64
Rot. Bonds

About 4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane

4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane (PubChem CID 554057) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane.

Molecular Properties

Compound Name4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane
PubChem CID554057
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane
SMILESCC12OCC(CSC1(C)C)O2
InChIInChI=1S/C8H14O2S/c1-7(2)8(3)9-4-6(10-8)5-11-7/h6H,4-5H2,1-3H3
InChIKeyGVUDOWQPVVUZDI-UHFFFAOYSA-N
XLogP1.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane?
The IUPAC name of 4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane (CID 554057) is 4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane.
What is the SMILES notation for 4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane?
The canonical SMILES for 4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane is CC12OCC(CSC1(C)C)O2.
What is the InChIKey of 4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane?
The InChIKey is GVUDOWQPVVUZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7(2)8(3)9-4-6(10-8)5-11-7/h6H,4-5H2,1-3H3.
What are the key properties of 4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane?
4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane has a molecular weight of 174.26 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane is sourced from PubChem (CID 554057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).