5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide

C10H6F6O2S — CID 71444054

IUPAC5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide
SMILESCc1ccc2c(c1)C(C(F)(F)F)(C(F)(F)F)OS2=O
InChIInChI=1S/C10H6F6O2S/c1-5-2-3-7-6(4-5)8(9(11,12)13,10(14,15)16)18-19(7)17/h2-4H,1H3
InChIKeyIJBHAEJLECNURK-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.37
Rot. Bonds

About 5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide

5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide (PubChem CID 71444054) has the molecular formula C10H6F6O2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide.

Molecular Properties

Compound Name5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide
PubChem CID71444054
Molecular FormulaC10H6F6O2S
Molecular Weight304.21 g/mol
Exact Mass304.00
IUPAC Name5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide
SMILESCc1ccc2c(c1)C(C(F)(F)F)(C(F)(F)F)OS2=O
InChIInChI=1S/C10H6F6O2S/c1-5-2-3-7-6(4-5)8(9(11,12)13,10(14,15)16)18-19(7)17/h2-4H,1H3
InChIKeyIJBHAEJLECNURK-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide?
The IUPAC name of 5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide (CID 71444054) is 5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide.
What is the SMILES notation for 5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide?
The canonical SMILES for 5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide is Cc1ccc2c(c1)C(C(F)(F)F)(C(F)(F)F)OS2=O.
What is the InChIKey of 5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide?
The InChIKey is IJBHAEJLECNURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O2S/c1-5-2-3-7-6(4-5)8(9(11,12)13,10(14,15)16)18-19(7)17/h2-4H,1H3.
What are the key properties of 5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide?
5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide has a molecular weight of 304.21 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,3-bis(trifluoromethyl)-2,1λ4-benzoxathiole 1-oxide is sourced from PubChem (CID 71444054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).