(4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone

C13H15BrClNOS — CID 81002489

IUPAC(4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)c(Cl)c2)CC(C)S1
InChIInChI=1S/C13H15BrClNOS/c1-8-6-16(7-9(2)18-8)13(17)10-3-4-11(14)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyRCSGJVUVDXXBII-UHFFFAOYSA-N
MW348.69 g/mol
LogP4.07
Rot. Bonds1

About (4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone

(4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone (PubChem CID 81002489) has the molecular formula C13H15BrClNOS and a molecular weight of 348.69 g/mol. Its IUPAC name is (4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
PubChem CID81002489
Molecular FormulaC13H15BrClNOS
Molecular Weight348.69 g/mol
Exact Mass346.97
IUPAC Name(4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)c(Cl)c2)CC(C)S1
InChIInChI=1S/C13H15BrClNOS/c1-8-6-16(7-9(2)18-8)13(17)10-3-4-11(14)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyRCSGJVUVDXXBII-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.69
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-chlorophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646480
(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 81049506
(3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 113349768
(3-bromo-5-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 103827047
1-(4-bromo-3-chlorobenzoyl)piperidin-4-one
CID 81295410
(4-bromo-3-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 80979556
(4-bromo-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002096
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
(3-bromo-4-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 113354405
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
1-(4-bromo-3-chlorobenzoyl)pyrrolidine-3-carboxamide
CID 113259113
(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone (CID 81002489) is (4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone is CC1CN(C(=O)c2ccc(Br)c(Cl)c2)CC(C)S1.
What is the InChIKey of (4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is RCSGJVUVDXXBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNOS/c1-8-6-16(7-9(2)18-8)13(17)10-3-4-11(14)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of (4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
(4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 348.69 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 81002489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).