2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone

C12H12F2OS — CID 105135754

IUPAC2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)C1CCSC1
InChIInChI=1S/C12H12F2OS/c13-10-2-1-3-11(14)9(10)6-12(15)8-4-5-16-7-8/h1-3,8H,4-7H2
InChIKeyDTRBBSJCRXKPRA-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.83
Rot. Bonds3

About 2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone

2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone (PubChem CID 105135754) has the molecular formula C12H12F2OS and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone
PubChem CID105135754
Molecular FormulaC12H12F2OS
Molecular Weight242.29 g/mol
Exact Mass242.06
IUPAC Name2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)C1CCSC1
InChIInChI=1S/C12H12F2OS/c13-10-2-1-3-11(14)9(10)6-12(15)8-4-5-16-7-8/h1-3,8H,4-7H2
InChIKeyDTRBBSJCRXKPRA-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone (CID 105135754) is 2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone is O=C(Cc1c(F)cccc1F)C1CCSC1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone?
The InChIKey is DTRBBSJCRXKPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2OS/c13-10-2-1-3-11(14)9(10)6-12(15)8-4-5-16-7-8/h1-3,8H,4-7H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone?
2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone has a molecular weight of 242.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone is sourced from PubChem (CID 105135754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).