1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one

C15H20INO2S — CID 67996389

IUPAC1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCSc1c(I)cccc1C(=O)C(C)(C)N1CCOCC1
InChIInChI=1S/C15H20INO2S/c1-15(2,17-7-9-19-10-8-17)14(18)11-5-4-6-12(16)13(11)20-3/h4-6H,7-10H2,1-3H3
InChIKeyPBIRCILUCLVHPU-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.31
Rot. Bonds4

About 1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one

1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one (PubChem CID 67996389) has the molecular formula C15H20INO2S and a molecular weight of 405.30 g/mol. Its IUPAC name is 1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
PubChem CID67996389
Molecular FormulaC15H20INO2S
Molecular Weight405.30 g/mol
Exact Mass405.03
IUPAC Name1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCSc1c(I)cccc1C(=O)C(C)(C)N1CCOCC1
InChIInChI=1S/C15H20INO2S/c1-15(2,17-7-9-19-10-8-17)14(18)11-5-4-6-12(16)13(11)20-3/h4-6H,7-10H2,1-3H3
InChIKeyPBIRCILUCLVHPU-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one (CID 67996389) is 1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one is CSc1c(I)cccc1C(=O)C(C)(C)N1CCOCC1.
What is the InChIKey of 1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one?
The InChIKey is PBIRCILUCLVHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2S/c1-15(2,17-7-9-19-10-8-17)14(18)11-5-4-6-12(16)13(11)20-3/h4-6H,7-10H2,1-3H3.
What are the key properties of 1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one?
1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one has a molecular weight of 405.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-2-methylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 67996389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).