4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide

C7H11F3O3S — CID 123322766

IUPAC4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide
SMILESCOC1CCS(=O)(=O)C(C(F)(F)F)C1
InChIInChI=1S/C7H11F3O3S/c1-13-5-2-3-14(11,12)6(4-5)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyPAFLQPABPCUBOK-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.14
Rot. Bonds1

About 4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide

4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide (PubChem CID 123322766) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide
PubChem CID123322766
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide
SMILESCOC1CCS(=O)(=O)C(C(F)(F)F)C1
InChIInChI=1S/C7H11F3O3S/c1-13-5-2-3-14(11,12)6(4-5)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyPAFLQPABPCUBOK-UHFFFAOYSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide?
The IUPAC name of 4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide (CID 123322766) is 4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide is COC1CCS(=O)(=O)C(C(F)(F)F)C1.
What is the InChIKey of 4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide?
The InChIKey is PAFLQPABPCUBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-13-5-2-3-14(11,12)6(4-5)7(8,9)10/h5-6H,2-4H2,1H3.
What are the key properties of 4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide?
4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide has a molecular weight of 232.22 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(trifluoromethyl)thiane 1,1-dioxide is sourced from PubChem (CID 123322766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).