1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one

C10H10BrIOS — CID 166641920

IUPAC1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one
SMILESCSc1cc(CC(=O)CBr)ccc1I
InChIInChI=1S/C10H10BrIOS/c1-14-10-5-7(2-3-9(10)12)4-8(13)6-11/h2-3,5H,4,6H2,1H3
InChIKeyJKNWMNQNXJGGEI-UHFFFAOYSA-N
MW385.06 g/mol
LogP3.52
Rot. Bonds4

About 1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one

1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one (PubChem CID 166641920) has the molecular formula C10H10BrIOS and a molecular weight of 385.06 g/mol. Its IUPAC name is 1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one
PubChem CID166641920
Molecular FormulaC10H10BrIOS
Molecular Weight385.06 g/mol
Exact Mass383.87
IUPAC Name1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one
SMILESCSc1cc(CC(=O)CBr)ccc1I
InChIInChI=1S/C10H10BrIOS/c1-14-10-5-7(2-3-9(10)12)4-8(13)6-11/h2-3,5H,4,6H2,1H3
InChIKeyJKNWMNQNXJGGEI-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.06
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one (CID 166641920) is 1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one is CSc1cc(CC(=O)CBr)ccc1I.
What is the InChIKey of 1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one?
The InChIKey is JKNWMNQNXJGGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIOS/c1-14-10-5-7(2-3-9(10)12)4-8(13)6-11/h2-3,5H,4,6H2,1H3.
What are the key properties of 1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one?
1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one has a molecular weight of 385.06 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 166641920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).