2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one

C10H10BrIOS — CID 130953323

IUPAC2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
SMILESCSc1cccc(I)c1C(=O)C(C)Br
InChIInChI=1S/C10H10BrIOS/c1-6(11)10(13)9-7(12)4-3-5-8(9)14-2/h3-6H,1-2H3
InChIKeyIOAVNUKSZKOJJY-UHFFFAOYSA-N
MW385.06 g/mol
LogP3.98
Rot. Bonds3

About 2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one

2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one (PubChem CID 130953323) has the molecular formula C10H10BrIOS and a molecular weight of 385.06 g/mol. Its IUPAC name is 2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
PubChem CID130953323
Molecular FormulaC10H10BrIOS
Molecular Weight385.06 g/mol
Exact Mass383.87
IUPAC Name2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
SMILESCSc1cccc(I)c1C(=O)C(C)Br
InChIInChI=1S/C10H10BrIOS/c1-6(11)10(13)9-7(12)4-3-5-8(9)14-2/h3-6H,1-2H3
InChIKeyIOAVNUKSZKOJJY-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.06
LogP ≤ 53.98
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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Related Compounds

2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
CID 134619113
2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one
CID 134618599
1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
CID 118843566
2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one
CID 119002701
2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
CID 130773645
2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one
CID 130896284
2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one
CID 134618681
2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618668
1-(2-hydroxy-6-methylsulfanylphenyl)ethanone
CID 117279279
2-bromo-1-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
CID 130883007
2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid
CID 134657711

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one (CID 130953323) is 2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one is CSc1cccc(I)c1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one?
The InChIKey is IOAVNUKSZKOJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIOS/c1-6(11)10(13)9-7(12)4-3-5-8(9)14-2/h3-6H,1-2H3.
What are the key properties of 2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one?
2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one has a molecular weight of 385.06 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 130953323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).