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

C7H12O2S — CID 537487

IUPAC4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane
SMILESCC1SCC2COC1(C)O2
InChIInChI=1S/C7H12O2S/c1-5-7(2)8-3-6(9-7)4-10-5/h5-6H,3-4H2,1-2H3
InChIKeyXHJQZARLDLGFFF-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.25
Rot. Bonds

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

4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane (PubChem CID 537487) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane.

Molecular Properties

Compound Name4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane
PubChem CID537487
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane
SMILESCC1SCC2COC1(C)O2
InChIInChI=1S/C7H12O2S/c1-5-7(2)8-3-6(9-7)4-10-5/h5-6H,3-4H2,1-2H3
InChIKeyXHJQZARLDLGFFF-UHFFFAOYSA-N
XLogP1.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane with MolForge

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Related Compounds

1,4-Dioxa-8-thiaspiro(4.5)decane
CID 12335978
6,8-Dioxa-3-thiabicyclo[3.2.1]octane
CID 534531
(1R,5R)-4,5-dimethyl-6,8-dioxa-3lambda4-thiabicyclo[3.2.1]octane 3-oxide
CID 134892427
1,4-Dioxa-7-thiaspiro[4.5]decane
CID 642978
4-Methyl-5-athyl-6.8-dioxa-3-thia-bicyclo-[3.2.1]-octan
CID 129628576
(4S)-4-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 134895134
5-Methyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 536590
4,4,5-Trimethyl-6,8-dioxa-3-thiabicyclo(3,2,1)octane 3-oxide
CID 537249
1,5-Dimethyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 537873
1,5-Dimethyl-6,8-dioxa-3-thiabicyclo(3,2,1)octane 3-oxide
CID 537883
5-Methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane 3,3-dioxide
CID 538691
5-Methyl-6,8-dioxa-3-thiabicyclo(3,2,1)octane 3-oxide
CID 538710

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane?
The IUPAC name of 4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane (CID 537487) is 4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane.
What is the SMILES notation for 4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane?
The canonical SMILES for 4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane is CC1SCC2COC1(C)O2.
What is the InChIKey of 4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane?
The InChIKey is XHJQZARLDLGFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5-7(2)8-3-6(9-7)4-10-5/h5-6H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane?
4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane has a molecular weight of 160.24 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane is sourced from PubChem (CID 537487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).