2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one

C10H11BrOS2 — CID 130896284

IUPAC2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one
SMILESCSc1cccc(C(=O)C(C)Br)c1S
InChIInChI=1S/C10H11BrOS2/c1-6(11)9(12)7-4-3-5-8(14-2)10(7)13/h3-6,13H,1-2H3
InChIKeyROHQITRFTQYKDJ-UHFFFAOYSA-N
MW291.24 g/mol
LogP3.66
Rot. Bonds3

About 2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one

2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one (PubChem CID 130896284) has the molecular formula C10H11BrOS2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one
PubChem CID130896284
Molecular FormulaC10H11BrOS2
Molecular Weight291.24 g/mol
Exact Mass289.94
IUPAC Name2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one
SMILESCSc1cccc(C(=O)C(C)Br)c1S
InChIInChI=1S/C10H11BrOS2/c1-6(11)9(12)7-4-3-5-8(14-2)10(7)13/h3-6,13H,1-2H3
InChIKeyROHQITRFTQYKDJ-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
CID 130981620
2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one
CID 134618681
1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one
CID 130784586
2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
CID 130953323
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
2-methylsulfanylbenzoate
CID 6932478
2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one
CID 134618599
2-bromo-1-[2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 130822914
2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 134618935
3-(2-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649959
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one (CID 130896284) is 2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one is CSc1cccc(C(=O)C(C)Br)c1S.
What is the InChIKey of 2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one?
The InChIKey is ROHQITRFTQYKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS2/c1-6(11)9(12)7-4-3-5-8(14-2)10(7)13/h3-6,13H,1-2H3.
What are the key properties of 2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one?
2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one has a molecular weight of 291.24 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 130896284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).