1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one

C9H8BrIOS — CID 130971495

IUPAC1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1cc(I)ccc1S
InChIInChI=1S/C9H8BrIOS/c1-5(12)9(10)7-4-6(11)2-3-8(7)13/h2-4,9,13H,1H3
InChIKeyXNSYRNTXSPSFDF-UHFFFAOYSA-N
MW371.04 g/mol
LogP3.60
Rot. Bonds2

About 1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one

1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one (PubChem CID 130971495) has the molecular formula C9H8BrIOS and a molecular weight of 371.04 g/mol. Its IUPAC name is 1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one
PubChem CID130971495
Molecular FormulaC9H8BrIOS
Molecular Weight371.04 g/mol
Exact Mass369.85
IUPAC Name1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1cc(I)ccc1S
InChIInChI=1S/C9H8BrIOS/c1-5(12)9(10)7-4-6(11)2-3-8(7)13/h2-4,9,13H,1H3
InChIKeyXNSYRNTXSPSFDF-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.04
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-1-(2,4-diiodophenyl)propan-2-one
CID 130766612
1-bromo-1-[5-(bromomethyl)-2-sulfanylphenyl]propan-2-one
CID 131054434
1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one
CID 130940305
1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616039
2-(1-bromo-2-oxopropyl)-5-iodobenzaldehyde
CID 130938193
1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one
CID 130777717
3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one
CID 130499593
1-bromo-1-(4-fluoro-2-iodophenyl)propan-2-one
CID 130869021
1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one
CID 131170056
1-(2-bromo-5-iodophenyl)-1-chloropropan-2-one
CID 130867111
1-bromo-1-[5-(hydroxymethyl)-2-iodophenyl]propan-2-one
CID 131145021
1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
CID 131093606

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one (CID 130971495) is 1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one is CC(=O)C(Br)c1cc(I)ccc1S.
What is the InChIKey of 1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one?
The InChIKey is XNSYRNTXSPSFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIOS/c1-5(12)9(10)7-4-6(11)2-3-8(7)13/h2-4,9,13H,1H3.
What are the key properties of 1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one?
1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one has a molecular weight of 371.04 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 130971495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).