(3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone

C13H15Br2NOS — CID 113349768

IUPAC(3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Br)cc(Br)c2)CC(C)S1
InChIInChI=1S/C13H15Br2NOS/c1-8-6-16(7-9(2)18-8)13(17)10-3-11(14)5-12(15)4-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyNCAHLRYDLCALNT-UHFFFAOYSA-N
MW393.14 g/mol
LogP4.18
Rot. Bonds1

About (3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone

(3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone (PubChem CID 113349768) has the molecular formula C13H15Br2NOS and a molecular weight of 393.14 g/mol. Its IUPAC name is (3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
PubChem CID113349768
Molecular FormulaC13H15Br2NOS
Molecular Weight393.14 g/mol
Exact Mass390.92
IUPAC Name(3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Br)cc(Br)c2)CC(C)S1
InChIInChI=1S/C13H15Br2NOS/c1-8-6-16(7-9(2)18-8)13(17)10-3-11(14)5-12(15)4-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyNCAHLRYDLCALNT-UHFFFAOYSA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.14
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-5-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 103827047
(4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 81002489
(3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 113396208
(3-bromo-5-iodophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646516
2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid
CID 114022552
(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 107972408
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022814
(3,5-dibromophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107980414
(3-aminoazetidin-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 65244996
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
(3,5-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 107973077
methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate
CID 103908088

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone (CID 113349768) is (3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone is CC1CN(C(=O)c2cc(Br)cc(Br)c2)CC(C)S1.
What is the InChIKey of (3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is NCAHLRYDLCALNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NOS/c1-8-6-16(7-9(2)18-8)13(17)10-3-11(14)5-12(15)4-10/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of (3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
(3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 393.14 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 113349768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).