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

C14H15F3O3S — CID 102757296

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15F3O3S/c1-9-6-11(14(15,16)17)2-3-12(9)13(18)7-10-4-5-21(19,20)8-10/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyTYBOKCYZPPHMFV-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.02
Rot. Bonds3

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

2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 102757296) has the molecular formula C14H15F3O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
PubChem CID102757296
Molecular FormulaC14H15F3O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15F3O3S/c1-9-6-11(14(15,16)17)2-3-12(9)13(18)7-10-4-5-21(19,20)8-10/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyTYBOKCYZPPHMFV-UHFFFAOYSA-N
XLogP3.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 105127199
1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 105092966
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291277
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 102758164
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 105115818
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736098
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 105111563

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone (CID 102757296) is 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone is Cc1cc(C(F)(F)F)ccc1C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is TYBOKCYZPPHMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3S/c1-9-6-11(14(15,16)17)2-3-12(9)13(18)7-10-4-5-21(19,20)8-10/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 320.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 102757296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).