(4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone

C13H15BrFNOS — CID 113238113

IUPAC(4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCC1SCCN(C(=O)c2ccc(Br)cc2F)C1C
InChIInChI=1S/C13H15BrFNOS/c1-8-9(2)18-6-5-16(8)13(17)11-4-3-10(14)7-12(11)15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyBNSSZCHAIWEBTQ-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.55
Rot. Bonds1

About (4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone

(4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone (PubChem CID 113238113) has the molecular formula C13H15BrFNOS and a molecular weight of 332.24 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
PubChem CID113238113
Molecular FormulaC13H15BrFNOS
Molecular Weight332.24 g/mol
Exact Mass331.00
IUPAC Name(4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCC1SCCN(C(=O)c2ccc(Br)cc2F)C1C
InChIInChI=1S/C13H15BrFNOS/c1-8-9(2)18-6-5-16(8)13(17)11-4-3-10(14)7-12(11)15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyBNSSZCHAIWEBTQ-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-dimethylthiomorpholin-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 113238099
(4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570706
(2-bromofuran-3-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 106854402
(2,3-dimethylthiomorpholin-4-yl)-(2-hydroxyphenyl)methanone
CID 115634458
(4-bromo-2-fluorophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705543
(4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 115634507
(5-amino-2-methylphenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone;hydrochloride
CID 120634085
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone
CID 65320678
(4-bromo-2-fluorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 17446861
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
(4-bromo-2-fluorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43018663
(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone
CID 107035978

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone (CID 113238113) is (4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone is CC1SCCN(C(=O)c2ccc(Br)cc2F)C1C.
What is the InChIKey of (4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is BNSSZCHAIWEBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNOS/c1-8-9(2)18-6-5-16(8)13(17)11-4-3-10(14)7-12(11)15/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
(4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 332.24 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 113238113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).