3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide

C10H15F3O3S — CID 163977777

IUPAC3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide
SMILESCC1C(C)C(C(F)(F)F)C2C(C)C1OS2(=O)=O
InChIInChI=1S/C10H15F3O3S/c1-4-5(2)8-6(3)9(17(14,15)16-8)7(4)10(11,12)13/h4-9H,1-3H3
InChIKeySVRRQGYIEMRZMP-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.18
Rot. Bonds

About 3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide

3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide (PubChem CID 163977777) has the molecular formula C10H15F3O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide.

Molecular Properties

Compound Name3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide
PubChem CID163977777
Molecular FormulaC10H15F3O3S
Molecular Weight272.29 g/mol
Exact Mass272.07
IUPAC Name3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide
SMILESCC1C(C)C(C(F)(F)F)C2C(C)C1OS2(=O)=O
InChIInChI=1S/C10H15F3O3S/c1-4-5(2)8-6(3)9(17(14,15)16-8)7(4)10(11,12)13/h4-9H,1-3H3
InChIKeySVRRQGYIEMRZMP-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide?
The IUPAC name of 3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide (CID 163977777) is 3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide.
What is the SMILES notation for 3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide?
The canonical SMILES for 3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide is CC1C(C)C(C(F)(F)F)C2C(C)C1OS2(=O)=O.
What is the InChIKey of 3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide?
The InChIKey is SVRRQGYIEMRZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3S/c1-4-5(2)8-6(3)9(17(14,15)16-8)7(4)10(11,12)13/h4-9H,1-3H3.
What are the key properties of 3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide?
3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide has a molecular weight of 272.29 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8-trimethyl-2-(trifluoromethyl)-6-oxa-7λ6-thiabicyclo[3.2.1]octane 7,7-dioxide is sourced from PubChem (CID 163977777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).