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

C12H12BrNO2S — CID 5010967

IUPAC1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
InChIKeyISEKVICNAMMSCZ-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.29
Rot. Bonds2

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

1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone (PubChem CID 5010967) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone
PubChem CID5010967
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
InChIKeyISEKVICNAMMSCZ-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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Related Compounds

CID 16192734
CID 16192734
4-(4-Bromobenzoyl)morpholine
CID 532148
1-(4-Bromophenyl)-3-(4-morpholinyl)-2-propen-1-one
CID 2235908
1-(4-Methylphenyl)-2-morpholin-4-yl-2-thioxoethanone
CID 8183699
1-(4-Bromophenyl)-3-morpholino-2-phenylpropan-1-one hydrochloride
CID 24747642
1-(4-Bromophenyl)-2-morpholinoethanone hydrochloride
CID 24747690
Ethanone, 2-(morpholin-4-yl)-1-phenyl-2-thioxo-
CID 292706
1-(4-Bromophenyl)-3-morpholino-propan-1-one
CID 567715
1-(4-Iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone
CID 130429940
Ethanone, 2-(4-morpholinyl)-1-phenyl-
CID 409383
1-(4-Bromophenyl)-2-morpholinoethanone
CID 410882
1-(4-Bromophenyl)-2-(piperidin-1-YL)ethane-1,2-dione
CID 71497946

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
The IUPAC name of 1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone (CID 5010967) is 1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone is O=C(C(=S)N1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
The InChIKey is ISEKVICNAMMSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2.
What are the key properties of 1-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
1-(4-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-(4-bromophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone is sourced from PubChem (CID 5010967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).