(3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone

C13H16BrNO3S — CID 103524357

IUPAC(3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone
SMILESCOc1ccc(C(=O)C2CSCCN2)c(OC)c1Br
InChIInChI=1S/C13H16BrNO3S/c1-17-10-4-3-8(13(18-2)11(10)14)12(16)9-7-19-6-5-15-9/h3-4,9,15H,5-7H2,1-2H3
InChIKeyZDKAEBFDJJFJOI-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.35
Rot. Bonds4

About (3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone

(3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone (PubChem CID 103524357) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is (3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone.

Molecular Properties

Compound Name(3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone
PubChem CID103524357
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name(3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone
SMILESCOc1ccc(C(=O)C2CSCCN2)c(OC)c1Br
InChIInChI=1S/C13H16BrNO3S/c1-17-10-4-3-8(13(18-2)11(10)14)12(16)9-7-19-6-5-15-9/h3-4,9,15H,5-7H2,1-2H3
InChIKeyZDKAEBFDJJFJOI-UHFFFAOYSA-N
XLogP2.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-fluoro-2-methoxyphenyl)-thiomorpholin-3-ylmethanone
CID 116609664
N-(3,4,5-trimethoxyphenyl)thiomorpholine-3-carboxamide
CID 82906249
1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 103524247
(2-methylthiophen-3-yl)-thiomorpholin-3-ylmethanone
CID 102839670
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide
CID 82909397
(3-bromo-2,4-dimethoxyphenyl)-(4-methylpiperidin-4-yl)methanone
CID 103524264
(2-propoxyphenyl)-thiomorpholin-3-ylmethanone
CID 116609477
(4-methoxy-2,3-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82290167
1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
CID 103524254
N-(3-bromo-5-chloro-2-methoxyphenyl)thiomorpholine-3-carboxamide
CID 82906740
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
2-thiomorpholin-3-yl-N-(2,3,4-trimethoxyphenyl)acetamide
CID 119938248

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone?
The IUPAC name of (3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone (CID 103524357) is (3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone.
What is the SMILES notation for (3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone?
The canonical SMILES for (3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone is COc1ccc(C(=O)C2CSCCN2)c(OC)c1Br.
What is the InChIKey of (3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone?
The InChIKey is ZDKAEBFDJJFJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-17-10-4-3-8(13(18-2)11(10)14)12(16)9-7-19-6-5-15-9/h3-4,9,15H,5-7H2,1-2H3.
What are the key properties of (3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone?
(3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone has a molecular weight of 346.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone is sourced from PubChem (CID 103524357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).