2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone

C14H18BrNO2S — CID 2379957

IUPAC2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2ccc(Br)cc2)C[C@@H](C)O1
InChIInChI=1S/C14H18BrNO2S/c1-10-7-16(8-11(2)18-10)14(17)9-19-13-5-3-12(15)4-6-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyVFSQPBGGKVPOCQ-GHMZBOCLSA-N
MW344.27 g/mol
LogP3.18
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone

2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 2379957) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID2379957
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2ccc(Br)cc2)C[C@@H](C)O1
InChIInChI=1S/C14H18BrNO2S/c1-10-7-16(8-11(2)18-10)14(17)9-19-13-5-3-12(15)4-6-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyVFSQPBGGKVPOCQ-GHMZBOCLSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone (CID 2379957) is 2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@@H]1CN(C(=O)CSc2ccc(Br)cc2)C[C@@H](C)O1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is VFSQPBGGKVPOCQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-10-7-16(8-11(2)18-10)14(17)9-19-13-5-3-12(15)4-6-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 344.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 2379957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).