(1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone

C14H15F3O3S — CID 102757195

IUPAC(1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(F)(F)F)ccc1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H15F3O3S/c1-9-8-10(14(15,16)17)5-6-11(9)13(18)12-4-2-3-7-21(12,19)20/h5-6,8,12H,2-4,7H2,1H3
InChIKeyYCLUOICWUIUFLW-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.16
Rot. Bonds2

About (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone

(1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 102757195) has the molecular formula C14H15F3O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID102757195
Molecular FormulaC14H15F3O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name(1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(F)(F)F)ccc1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H15F3O3S/c1-9-8-10(14(15,16)17)5-6-11(9)13(18)12-4-2-3-7-21(12,19)20/h5-6,8,12H,2-4,7H2,1H3
InChIKeyYCLUOICWUIUFLW-UHFFFAOYSA-N
XLogP3.16
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106876995
[2-(aminomethyl)cyclohexyl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102756836
(4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752536
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102757296
(1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone
CID 104518069
(2,5-dibromothiophen-3-yl)-(1,1-dioxothian-2-yl)methanone
CID 104518083
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
(1,1-dioxothian-2-yl)-(6-fluoro-1H-indol-3-yl)methanone
CID 104518074
N-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-2-carboxamide
CID 166241133
3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963963
cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 175669824
(4-methoxy-2-methylphenyl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105084741

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone (CID 102757195) is (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone is Cc1cc(C(F)(F)F)ccc1C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is YCLUOICWUIUFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3S/c1-9-8-10(14(15,16)17)5-6-11(9)13(18)12-4-2-3-7-21(12,19)20/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
(1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 320.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 102757195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).