2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone

C13H14F2OS — CID 105405431

IUPAC2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone
SMILESO=C(Cc1cc(F)cc(F)c1)C1CCCCS1
InChIInChI=1S/C13H14F2OS/c14-10-5-9(6-11(15)8-10)7-12(16)13-3-1-2-4-17-13/h5-6,8,13H,1-4,7H2
InChIKeySRQGDEZVLWHCJK-UHFFFAOYSA-N
MW256.32 g/mol
LogP3.36
Rot. Bonds3

About 2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone

2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone (PubChem CID 105405431) has the molecular formula C13H14F2OS and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone
PubChem CID105405431
Molecular FormulaC13H14F2OS
Molecular Weight256.32 g/mol
Exact Mass256.07
IUPAC Name2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone
SMILESO=C(Cc1cc(F)cc(F)c1)C1CCCCS1
InChIInChI=1S/C13H14F2OS/c14-10-5-9(6-11(15)8-10)7-12(16)13-3-1-2-4-17-13/h5-6,8,13H,1-4,7H2
InChIKeySRQGDEZVLWHCJK-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

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Related Compounds

2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone
CID 82920407
2-(4-ethylphenyl)-1-(thian-2-yl)ethanone
CID 80621728
1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 80623249
2-(4-hydroxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622526
2-(5-fluoro-2-methylphenyl)-1-(thiolan-2-yl)ethanone
CID 105373334
2-(2,3-dihydro-1H-inden-5-yl)-1-(thiolan-2-yl)ethanone
CID 80622050
2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone
CID 80623009
1-(azetidin-3-yl)-2-(3,5-difluorophenyl)ethanone
CID 105411995
2-(furan-3-yl)-1-(thiolan-2-yl)ethanone
CID 83171419
2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone
CID 113453748
2-(3,5-difluorophenyl)-1-piperidin-4-ylethanone
CID 105411850
2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone
CID 80621591

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone?
The IUPAC name of 2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone (CID 105405431) is 2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone.
What is the SMILES notation for 2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone?
The canonical SMILES for 2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone is O=C(Cc1cc(F)cc(F)c1)C1CCCCS1.
What is the InChIKey of 2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone?
The InChIKey is SRQGDEZVLWHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2OS/c14-10-5-9(6-11(15)8-10)7-12(16)13-3-1-2-4-17-13/h5-6,8,13H,1-4,7H2.
What are the key properties of 2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone?
2-(3,5-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-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone is sourced from PubChem (CID 105405431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).