1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

C14H15F3OS — CID 80623249

IUPAC1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)C1CCCCS1
InChIInChI=1S/C14H15F3OS/c15-14(16,17)11-5-3-4-10(8-11)9-12(18)13-6-1-2-7-19-13/h3-5,8,13H,1-2,6-7,9H2
InChIKeyWUXBSFPYEVFCMR-UHFFFAOYSA-N
MW288.33 g/mol
LogP4.10
Rot. Bonds3

About 1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 80623249) has the molecular formula C14H15F3OS and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID80623249
Molecular FormulaC14H15F3OS
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)C1CCCCS1
InChIInChI=1S/C14H15F3OS/c15-14(16,17)11-5-3-4-10(8-11)9-12(18)13-6-1-2-7-19-13/h3-5,8,13H,1-2,6-7,9H2
InChIKeyWUXBSFPYEVFCMR-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone
CID 82920407
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 65393505
2-(2,3-dihydro-1H-inden-5-yl)-1-(thiolan-2-yl)ethanone
CID 80622050
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
1-cyclopropyl-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 103455718
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
[2-(cyclooctylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 35564776
N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
CID 64562207
(2S)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119679731
2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid
CID 116992787
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057

Frequently Asked Questions

What is the IUPAC name of 1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (CID 80623249) is 1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)C1CCCCS1.
What is the InChIKey of 1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WUXBSFPYEVFCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3OS/c15-14(16,17)11-5-3-4-10(8-11)9-12(18)13-6-1-2-7-19-13/h3-5,8,13H,1-2,6-7,9H2.
What are the key properties of 1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 288.33 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 80623249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).