1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone

C12H12BrNO2S — CID 130429939

IUPAC1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCOCC1)c1ccccc1Br
InChIInChI=1S/C12H12BrNO2S/c13-10-4-2-1-3-9(10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
InChIKeyRJPIVAYJFAQBOA-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.29
Rot. Bonds2

About 1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone

1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone (PubChem CID 130429939) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone
PubChem CID130429939
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCOCC1)c1ccccc1Br
InChIInChI=1S/C12H12BrNO2S/c13-10-4-2-1-3-9(10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
InChIKeyRJPIVAYJFAQBOA-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
The IUPAC name of 1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone (CID 130429939) is 1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone is O=C(C(=S)N1CCOCC1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
The InChIKey is RJPIVAYJFAQBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c13-10-4-2-1-3-9(10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2.
What are the key properties of 1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone has a molecular weight of 314.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone is sourced from PubChem (CID 130429939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).