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

C10H10BrIOS — CID 130775084

IUPAC1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one
SMILESCSc1ccc(C(Br)C(C)=O)cc1I
InChIInChI=1S/C10H10BrIOS/c1-6(13)10(11)7-3-4-9(14-2)8(12)5-7/h3-5,10H,1-2H3
InChIKeyNFXZUVDDGRFXPX-UHFFFAOYSA-N
MW385.06 g/mol
LogP4.04
Rot. Bonds3

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

1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one (PubChem CID 130775084) has the molecular formula C10H10BrIOS and a molecular weight of 385.06 g/mol. Its IUPAC name is 1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one
PubChem CID130775084
Molecular FormulaC10H10BrIOS
Molecular Weight385.06 g/mol
Exact Mass383.87
IUPAC Name1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one
SMILESCSc1ccc(C(Br)C(C)=O)cc1I
InChIInChI=1S/C10H10BrIOS/c1-6(13)10(11)7-3-4-9(14-2)8(12)5-7/h3-5,10H,1-2H3
InChIKeyNFXZUVDDGRFXPX-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
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

1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
1-bromo-1-(4-methylsulfanylphenyl)propan-2-one
CID 116859812
1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one
CID 131491284
1-bromo-1-[4-(difluoromethoxy)-3-methylsulfanylphenyl]propan-2-one
CID 134615945
2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
CID 130773645
1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 130784428
1-bromo-1-(4-chloro-3-sulfanylphenyl)propan-2-one
CID 89108281
1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130971478
4-(1-bromo-2-oxopropyl)phthalaldehyde
CID 131297119
4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
CID 131168219
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one (CID 130775084) is 1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one is CSc1ccc(C(Br)C(C)=O)cc1I.
What is the InChIKey of 1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one?
The InChIKey is NFXZUVDDGRFXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIOS/c1-6(13)10(11)7-3-4-9(14-2)8(12)5-7/h3-5,10H,1-2H3.
What are the key properties of 1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one?
1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one has a molecular weight of 385.06 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 130775084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).