4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide

C7H12O4S — CID 538722

IUPAC4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide
SMILESCC1C2(C)OCC(CS1(=O)=O)O2
InChIInChI=1S/C7H12O4S/c1-5-7(2)10-3-6(11-7)4-12(5,8)9/h5-6H,3-4H2,1-2H3
InChIKeySXXJICSEDQQYCN-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.07
Rot. Bonds

About 4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide

4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide (PubChem CID 538722) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide.

Molecular Properties

Compound Name4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide
PubChem CID538722
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide
SMILESCC1C2(C)OCC(CS1(=O)=O)O2
InChIInChI=1S/C7H12O4S/c1-5-7(2)10-3-6(11-7)4-12(5,8)9/h5-6H,3-4H2,1-2H3
InChIKeySXXJICSEDQQYCN-UHFFFAOYSA-N
XLogP-0.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R)-4,5-dimethyl-6,8-dioxa-3lambda4-thiabicyclo[3.2.1]octane 3-oxide
CID 134892427
4,4,5-Trimethyl-6,8-dioxa-3-thiabicyclo(3,2,1)octane 3,3-dioxide
CID 536515
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
4a,5-Dimethyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 537487
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
4beta,5-Dimethyl-6,8-dioxa-3-thiabicyclo(3,2,1)octane 3-oxide
CID 538769
6,8-Dioxa-3-thiabicyclo(3,2,1)octane 3,3-dioxide
CID 545541
2,2-Dimethyl-4-(methylsulfonylmethyl)-1,3-dioxolane
CID 14522772
4-(Methylsulfonylmethyl)-1,3-dioxolane
CID 89314053

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide?
The IUPAC name of 4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide (CID 538722) is 4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide.
What is the SMILES notation for 4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide?
The canonical SMILES for 4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide is CC1C2(C)OCC(CS1(=O)=O)O2.
What is the InChIKey of 4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide?
The InChIKey is SXXJICSEDQQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-5-7(2)10-3-6(11-7)4-12(5,8)9/h5-6H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide?
4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide has a molecular weight of 192.24 g/mol, XLogP of -0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6,8-dioxa-3lambda6-thiabicyclo[3.2.1]octane 3,3-dioxide is sourced from PubChem (CID 538722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).