(5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone

C12H13BrFNOS — CID 103595395

IUPAC(5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone
SMILESCN1CCSCC1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNOS/c1-15-4-5-17-7-11(15)12(16)9-6-8(13)2-3-10(9)14/h2-3,6,11H,4-5,7H2,1H3
InChIKeyOIJOGSHUIZTLCW-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.82
Rot. Bonds2

About (5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone

(5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone (PubChem CID 103595395) has the molecular formula C12H13BrFNOS and a molecular weight of 318.21 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone
PubChem CID103595395
Molecular FormulaC12H13BrFNOS
Molecular Weight318.21 g/mol
Exact Mass316.99
IUPAC Name(5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone
SMILESCN1CCSCC1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNOS/c1-15-4-5-17-7-11(15)12(16)9-6-8(13)2-3-10(9)14/h2-3,6,11H,4-5,7H2,1H3
InChIKeyOIJOGSHUIZTLCW-UHFFFAOYSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 60718033
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone
CID 114166030
(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
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2-(5-bromo-2-fluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanol
CID 103595830
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4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979484
(3-chlorothiophen-2-yl)-(4-methylthiomorpholin-3-yl)methanone
CID 107359505
(5-bromo-2-fluorophenyl)-(4-propylmorpholin-2-yl)methanone
CID 79742554
5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 47080623
(5-bromo-2-fluorophenyl)-(4-propan-2-ylcyclohexyl)methanone
CID 79742823
5-bromo-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24690461
1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone
CID 82966980

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone?
The IUPAC name of (5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone (CID 103595395) is (5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone?
The canonical SMILES for (5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone is CN1CCSCC1C(=O)c1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone?
The InChIKey is OIJOGSHUIZTLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNOS/c1-15-4-5-17-7-11(15)12(16)9-6-8(13)2-3-10(9)14/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of (5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone?
(5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone has a molecular weight of 318.21 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone is sourced from PubChem (CID 103595395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).