(2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone

C12H12BrFOS — CID 81451772

IUPAC(2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone
SMILESCC1(C(=O)c2cc(F)ccc2Br)CCCS1
InChIInChI=1S/C12H12BrFOS/c1-12(5-2-6-16-12)11(15)9-7-8(14)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3
InChIKeyLVNUHVSFUNJPMR-UHFFFAOYSA-N
MW303.20 g/mol
LogP4.06
Rot. Bonds2

About (2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone

(2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone (PubChem CID 81451772) has the molecular formula C12H12BrFOS and a molecular weight of 303.20 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone
PubChem CID81451772
Molecular FormulaC12H12BrFOS
Molecular Weight303.20 g/mol
Exact Mass301.98
IUPAC Name(2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone
SMILESCC1(C(=O)c2cc(F)ccc2Br)CCCS1
InChIInChI=1S/C12H12BrFOS/c1-12(5-2-6-16-12)11(15)9-7-8(14)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3
InChIKeyLVNUHVSFUNJPMR-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-difluorophenyl)-(2-methylthiolan-2-yl)methanone
CID 81451026
2-bromo-5-fluoro-N-(1-methylcyclohexyl)benzamide
CID 61217018
(2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone
CID 81451390
(2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone
CID 81452879
(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252527
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
2-(3-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanone
CID 105080498
2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol
CID 105088454
(2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone
CID 104783517
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435855
2-(3,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethanone
CID 105124560

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone (CID 81451772) is (2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone is CC1(C(=O)c2cc(F)ccc2Br)CCCS1.
What is the InChIKey of (2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone?
The InChIKey is LVNUHVSFUNJPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFOS/c1-12(5-2-6-16-12)11(15)9-7-8(14)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of (2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone?
(2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone has a molecular weight of 303.20 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone is sourced from PubChem (CID 81451772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).