2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one

C19H17BrClNO2S — CID 70167814

IUPAC2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESC=C(C(=O)N1CCOCC1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C19H17BrClNO2S/c1-13(19(23)22-8-10-24-11-9-22)14-6-7-18(16(21)12-14)25-17-5-3-2-4-15(17)20/h2-7,12H,1,8-11H2
InChIKeyXQXABFCJIKFEII-UHFFFAOYSA-N
MW438.77 g/mol
LogP5.13
Rot. Bonds4

About 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 70167814) has the molecular formula C19H17BrClNO2S and a molecular weight of 438.77 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID70167814
Molecular FormulaC19H17BrClNO2S
Molecular Weight438.77 g/mol
Exact Mass436.99
IUPAC Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESC=C(C(=O)N1CCOCC1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C19H17BrClNO2S/c1-13(19(23)22-8-10-24-11-9-22)14-6-7-18(16(21)12-14)25-17-5-3-2-4-15(17)20/h2-7,12H,1,8-11H2
InChIKeyXQXABFCJIKFEII-UHFFFAOYSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 70167814) is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one is C=C(C(=O)N1CCOCC1)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is XQXABFCJIKFEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO2S/c1-13(19(23)22-8-10-24-11-9-22)14-6-7-18(16(21)12-14)25-17-5-3-2-4-15(17)20/h2-7,12H,1,8-11H2.
What are the key properties of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one?
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 438.77 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 70167814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).