2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

C12H11F3O4S2 — CID 91055417

IUPAC2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2cccc(C(F)(F)F)c2)S(=O)(=O)CCC1
InChIInChI=1S/C12H11F3O4S2/c13-12(14,15)10-4-1-3-9(7-10)11-8-20(16,17)5-2-6-21(11,18)19/h1,3-4,7-8H,2,5-6H2
InChIKeyAQCXAGCJFXKCHH-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.24
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (PubChem CID 91055417) has the molecular formula C12H11F3O4S2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
PubChem CID91055417
Molecular FormulaC12H11F3O4S2
Molecular Weight340.34 g/mol
Exact Mass340.01
IUPAC Name2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2cccc(C(F)(F)F)c2)S(=O)(=O)CCC1
InChIInChI=1S/C12H11F3O4S2/c13-12(14,15)10-4-1-3-9(7-10)11-8-20(16,17)5-2-6-21(11,18)19/h1,3-4,7-8H,2,5-6H2
InChIKeyAQCXAGCJFXKCHH-UHFFFAOYSA-N
XLogP2.24
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (CID 91055417) is 2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is O=S1(=O)C=C(c2cccc(C(F)(F)F)c2)S(=O)(=O)CCC1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The InChIKey is AQCXAGCJFXKCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4S2/c13-12(14,15)10-4-1-3-9(7-10)11-8-20(16,17)5-2-6-21(11,18)19/h1,3-4,7-8H,2,5-6H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide has a molecular weight of 340.34 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is sourced from PubChem (CID 91055417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).