(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

C13H15BrFNOS — CID 113252527

IUPAC(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2cc(F)ccc2Br)CCS1
InChIInChI=1S/C13H15BrFNOS/c1-13(2)8-16(5-6-18-13)12(17)10-7-9(15)3-4-11(10)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyOXKGTGSTTFTBTA-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.56
Rot. Bonds1

About (2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (PubChem CID 113252527) has the molecular formula C13H15BrFNOS and a molecular weight of 332.24 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
PubChem CID113252527
Molecular FormulaC13H15BrFNOS
Molecular Weight332.24 g/mol
Exact Mass331.00
IUPAC Name(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2cc(F)ccc2Br)CCS1
InChIInChI=1S/C13H15BrFNOS/c1-13(2)8-16(5-6-18-13)12(17)10-7-9(15)3-4-11(10)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyOXKGTGSTTFTBTA-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-chlorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252544
(2,2-dimethylthiomorpholin-4-yl)-(4-fluoro-2-iodophenyl)methanone
CID 103739958
(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113337887
(2-bromo-4-chlorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113257745
(3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 107121474
(3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683414
1-[4-(2-bromo-5-fluorobenzoyl)piperazin-1-yl]ethanone
CID 24692676
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 107300693
(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036772
(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115683387

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (CID 113252527) is (2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is CC1(C)CN(C(=O)c2cc(F)ccc2Br)CCS1.
What is the InChIKey of (2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is OXKGTGSTTFTBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNOS/c1-13(2)8-16(5-6-18-13)12(17)10-7-9(15)3-4-11(10)14/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of (2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 332.24 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 113252527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).