(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone

C14H15F3O2S2 — CID 103344873

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone
SMILESCC1SCC(C(=O)c2ccccc2OC(F)(F)F)SC1C
InChIInChI=1S/C14H15F3O2S2/c1-8-9(2)21-12(7-20-8)13(18)10-5-3-4-6-11(10)19-14(15,16)17/h3-6,8-9,12H,7H2,1-2H3
InChIKeyQCOBPKISFKJEEF-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.39
Rot. Bonds3

About (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone

(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 103344873) has the molecular formula C14H15F3O2S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID103344873
Molecular FormulaC14H15F3O2S2
Molecular Weight336.40 g/mol
Exact Mass336.05
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone
SMILESCC1SCC(C(=O)c2ccccc2OC(F)(F)F)SC1C
InChIInChI=1S/C14H15F3O2S2/c1-8-9(2)21-12(7-20-8)13(18)10-5-3-4-6-11(10)19-14(15,16)17/h3-6,8-9,12H,7H2,1-2H3
InChIKeyQCOBPKISFKJEEF-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949300
2-(trifluoromethoxy)benzoate
CID 6933714
8-oxabicyclo[3.2.1]octan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949290
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949292
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949302
tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 174725073
N-[(2S,3R)-2-methyloxolan-3-yl]-2-(trifluoromethoxy)benzamide
CID 97333881
2-(dimethylamino)-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 79018019
2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 146004605
(2-methyl-3-pyridinyl)-[2-(trifluoromethoxy)phenyl]methanone
CID 105094746

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone (CID 103344873) is (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone is CC1SCC(C(=O)c2ccccc2OC(F)(F)F)SC1C.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is QCOBPKISFKJEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2S2/c1-8-9(2)21-12(7-20-8)13(18)10-5-3-4-6-11(10)19-14(15,16)17/h3-6,8-9,12H,7H2,1-2H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone?
(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 336.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 103344873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).