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

C10H10BrIOS — CID 130773645

IUPAC2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)Br)cc1I
InChIInChI=1S/C10H10BrIOS/c1-6(11)10(13)7-3-4-9(14-2)8(12)5-7/h3-6H,1-2H3
InChIKeyGKVIIYJSVLYSTR-UHFFFAOYSA-N
MW385.06 g/mol
LogP3.98
Rot. Bonds3

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

2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one (PubChem CID 130773645) has the molecular formula C10H10BrIOS and a molecular weight of 385.06 g/mol. Its IUPAC name is 2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
PubChem CID130773645
Molecular FormulaC10H10BrIOS
Molecular Weight385.06 g/mol
Exact Mass383.87
IUPAC Name2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)Br)cc1I
InChIInChI=1S/C10H10BrIOS/c1-6(11)10(13)7-3-4-9(14-2)8(12)5-7/h3-6H,1-2H3
InChIKeyGKVIIYJSVLYSTR-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-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
CID 134618949
3-(2-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649959
1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one
CID 130775084
2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
CID 130953323
1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118843529
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 134618935
1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
CID 166640740
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one
CID 131091294
4-(2-bromopropanoyl)-2-methylbenzaldehyde
CID 130851553
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one (CID 130773645) is 2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one is CSc1ccc(C(=O)C(C)Br)cc1I.
What is the InChIKey of 2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one?
The InChIKey is GKVIIYJSVLYSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIOS/c1-6(11)10(13)7-3-4-9(14-2)8(12)5-7/h3-6H,1-2H3.
What are the key properties of 2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one?
2-bromo-1-(3-iodo-4-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-(3-iodo-4-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 130773645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).