(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone

C12H13BrClNO3S2 — CID 103765707

IUPAC(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO3S2/c1-20(17,18)11-7-19-5-4-15(11)12(16)9-3-2-8(14)6-10(9)13/h2-3,6,11H,4-5,7H2,1H3
InChIKeyWKFKYQWKTLFLGG-UHFFFAOYSA-N
MW398.73 g/mol
LogP2.66
Rot. Bonds2

About (2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone

(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 103765707) has the molecular formula C12H13BrClNO3S2 and a molecular weight of 398.73 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
PubChem CID103765707
Molecular FormulaC12H13BrClNO3S2
Molecular Weight398.73 g/mol
Exact Mass396.92
IUPAC Name(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO3S2/c1-20(17,18)11-7-19-5-4-15(11)12(16)9-3-2-8(14)6-10(9)13/h2-3,6,11H,4-5,7H2,1H3
InChIKeyWKFKYQWKTLFLGG-UHFFFAOYSA-N
XLogP2.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-2-hydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377184
(4-fluoro-2-hydroxyphenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103888895
(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378146
(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377730
(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66382642
(3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 107519120
(6-chloropyridazin-3-yl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383223
2-methyl-5-(3-methylsulfonylthiomorpholine-4-carbonyl)-1H-pyridin-4-one
CID 103749673
(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377955
(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383330
(4-hydrazinylphenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383483
(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
CID 114025288

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone (CID 103765707) is (2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone is CS(=O)(=O)C1CSCCN1C(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of (2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is WKFKYQWKTLFLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3S2/c1-20(17,18)11-7-19-5-4-15(11)12(16)9-3-2-8(14)6-10(9)13/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of (2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 398.73 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 103765707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).