thiolan-3-yl-(2,3,4-trifluorophenyl)methanone

C11H9F3OS — CID 115824372

IUPACthiolan-3-yl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)C1CCSC1
InChIInChI=1S/C11H9F3OS/c12-8-2-1-7(9(13)10(8)14)11(15)6-3-4-16-5-6/h1-2,6H,3-5H2
InChIKeyJHGOZCSLLJNMIO-UHFFFAOYSA-N
MW246.25 g/mol
LogP3.04
Rot. Bonds2

About thiolan-3-yl-(2,3,4-trifluorophenyl)methanone

thiolan-3-yl-(2,3,4-trifluorophenyl)methanone (PubChem CID 115824372) has the molecular formula C11H9F3OS and a molecular weight of 246.25 g/mol. Its IUPAC name is thiolan-3-yl-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Namethiolan-3-yl-(2,3,4-trifluorophenyl)methanone
PubChem CID115824372
Molecular FormulaC11H9F3OS
Molecular Weight246.25 g/mol
Exact Mass246.03
IUPAC Namethiolan-3-yl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)C1CCSC1
InChIInChI=1S/C11H9F3OS/c12-8-2-1-7(9(13)10(8)14)11(15)6-3-4-16-5-6/h1-2,6H,3-5H2
InChIKeyJHGOZCSLLJNMIO-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-fluorophenyl)-(thiolan-3-yl)methanone
CID 105483112
(5-fluoro-2-methoxyphenyl)-(thiolan-3-yl)methanone
CID 105125105
thiolan-3-yl-(2,4,6-trifluorophenyl)methanone
CID 65098564
(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone
CID 62964101
6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone
CID 114971689
(3-ethylcyclopentyl)-(2,3,4-trifluorophenyl)methanone
CID 65407174
(2,2,3,3-tetramethylcyclopropyl)-(2,3,4-trifluorophenyl)methanone
CID 114971637
7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone
CID 116576075
2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone
CID 103052592
(2,4-difluorophenyl)-(thietan-3-yl)methanone
CID 164657486
2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone
CID 105135754
(E)-3-cyclopropyl-3-(2,3,4-trifluorophenyl)prop-2-enal
CID 139626805

Frequently Asked Questions

What is the IUPAC name of thiolan-3-yl-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of thiolan-3-yl-(2,3,4-trifluorophenyl)methanone (CID 115824372) is thiolan-3-yl-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for thiolan-3-yl-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for thiolan-3-yl-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)C1CCSC1.
What is the InChIKey of thiolan-3-yl-(2,3,4-trifluorophenyl)methanone?
The InChIKey is JHGOZCSLLJNMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3OS/c12-8-2-1-7(9(13)10(8)14)11(15)6-3-4-16-5-6/h1-2,6H,3-5H2.
What are the key properties of thiolan-3-yl-(2,3,4-trifluorophenyl)methanone?
thiolan-3-yl-(2,3,4-trifluorophenyl)methanone has a molecular weight of 246.25 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-3-yl-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 115824372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).