1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone

C14H18BrNO2S — CID 134064690

IUPAC1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone
SMILESO=C(CSCCN1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2S/c15-13-3-1-12(2-4-13)14(17)11-19-10-7-16-5-8-18-9-6-16/h1-4H,5-11H2
InChIKeyRRCSQYATWLNMLP-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.70
Rot. Bonds6

About 1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone

1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone (PubChem CID 134064690) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone
PubChem CID134064690
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone
SMILESO=C(CSCCN1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2S/c15-13-3-1-12(2-4-13)14(17)11-19-10-7-16-5-8-18-9-6-16/h1-4H,5-11H2
InChIKeyRRCSQYATWLNMLP-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone (CID 134064690) is 1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone is O=C(CSCCN1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone?
The InChIKey is RRCSQYATWLNMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-13-3-1-12(2-4-13)14(17)11-19-10-7-16-5-8-18-9-6-16/h1-4H,5-11H2.
What are the key properties of 1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone?
1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone has a molecular weight of 344.27 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone is sourced from PubChem (CID 134064690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).