2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone

C13H14F2OS — CID 82920407

IUPAC2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)C1CCCCS1
InChIInChI=1S/C13H14F2OS/c14-10-5-4-9(7-11(10)15)8-12(16)13-3-1-2-6-17-13/h4-5,7,13H,1-3,6,8H2
InChIKeyDTYFROZERXHJHN-UHFFFAOYSA-N
MW256.32 g/mol
LogP3.36
Rot. Bonds3

About 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone

2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone (PubChem CID 82920407) has the molecular formula C13H14F2OS and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone
PubChem CID82920407
Molecular FormulaC13H14F2OS
Molecular Weight256.32 g/mol
Exact Mass256.07
IUPAC Name2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)C1CCCCS1
InChIInChI=1S/C13H14F2OS/c14-10-5-4-9(7-11(10)15)8-12(16)13-3-1-2-6-17-13/h4-5,7,13H,1-3,6,8H2
InChIKeyDTYFROZERXHJHN-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone 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

2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone
CID 105405431
2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622986
1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 80623249
2-(2,3-dihydro-1H-inden-5-yl)-1-(thiolan-2-yl)ethanone
CID 80622050
2-(4-hydroxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622526
2-(2,4-dichlorophenyl)-1-(thiolan-2-yl)ethanone
CID 80621705
1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone
CID 116557426
2-(furan-3-yl)-1-(thiolan-2-yl)ethanone
CID 83171419
2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone
CID 80621591
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,4-difluorophenyl)ethanone
CID 116549334
2-(3,4-difluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 82920497
N-[(3,4-difluorophenyl)methyl]cyclopentanecarboxamide
CID 110781018

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone (CID 82920407) is 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone is O=C(Cc1ccc(F)c(F)c1)C1CCCCS1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone?
The InChIKey is DTYFROZERXHJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2OS/c14-10-5-4-9(7-11(10)15)8-12(16)13-3-1-2-6-17-13/h4-5,7,13H,1-3,6,8H2.
What are the key properties of 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone?
2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone has a molecular weight of 256.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone is sourced from PubChem (CID 82920407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).