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

C13H14F2OS — CID 105124560

IUPAC2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone
SMILESCC1(C(=O)Cc2ccc(F)c(F)c2)CCCS1
InChIInChI=1S/C13H14F2OS/c1-13(5-2-6-17-13)12(16)8-9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyOQQBRRGJJCIURJ-UHFFFAOYSA-N
MW256.32 g/mol
LogP3.36
Rot. Bonds3

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

2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone (PubChem CID 105124560) has the molecular formula C13H14F2OS and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone
PubChem CID105124560
Molecular FormulaC13H14F2OS
Molecular Weight256.32 g/mol
Exact Mass256.07
IUPAC Name2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone
SMILESCC1(C(=O)Cc2ccc(F)c(F)c2)CCCS1
InChIInChI=1S/C13H14F2OS/c1-13(5-2-6-17-13)12(16)8-9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyOQQBRRGJJCIURJ-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-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone
CID 105080498
2-(3,4-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 82920793
(3,5-difluorophenyl)-(2-methylthiolan-2-yl)methanone
CID 81451026
2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81451508
N-(3-amino-4-ethylphenyl)-2-methylthiolane-2-carboxamide
CID 81455295
2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid
CID 81456786
2-(3-bromo-4-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447608
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79063369
1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539989
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
(2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone
CID 81451772
2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone
CID 82920407

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone (CID 105124560) is 2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone is CC1(C(=O)Cc2ccc(F)c(F)c2)CCCS1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
The InChIKey is OQQBRRGJJCIURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2OS/c1-13(5-2-6-17-13)12(16)8-9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
2-(3,4-difluorophenyl)-1-(2-methylthiolan-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-(2-methylthiolan-2-yl)ethanone is sourced from PubChem (CID 105124560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).