1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

C14H15F3OS2 — CID 115385782

IUPAC1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1SCCSC1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3OS2/c1-9-13(20-7-6-19-9)12(18)8-10-2-4-11(5-3-10)14(15,16)17/h2-5,9,13H,6-8H2,1H3
InChIKeyJHURJLAWRSQCDT-UHFFFAOYSA-N
MW320.40 g/mol
LogP4.05
Rot. Bonds3

About 1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 115385782) has the molecular formula C14H15F3OS2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID115385782
Molecular FormulaC14H15F3OS2
Molecular Weight320.40 g/mol
Exact Mass320.05
IUPAC Name1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1SCCSC1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3OS2/c1-9-13(20-7-6-19-9)12(18)8-10-2-4-11(5-3-10)14(15,16)17/h2-5,9,13H,6-8H2,1H3
InChIKeyJHURJLAWRSQCDT-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 113299254
2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 115385760
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
1-(2,6-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63909222
1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116592401
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one
CID 103453232
(2Z)-2-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 165486391
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (CID 115385782) is 1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is CC1SCCSC1C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JHURJLAWRSQCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3OS2/c1-9-13(20-7-6-19-9)12(18)8-10-2-4-11(5-3-10)14(15,16)17/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 320.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 115385782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).