1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one

C11H13BrOS2 — CID 118815386

IUPAC1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
SMILESCSc1cccc(SC)c1CC(=O)CBr
InChIInChI=1S/C11H13BrOS2/c1-14-10-4-3-5-11(15-2)9(10)6-8(13)7-12/h3-5H,6-7H2,1-2H3
InChIKeyLQCJLISPAMCSHH-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.64
Rot. Bonds5

About 1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one

1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one (PubChem CID 118815386) has the molecular formula C11H13BrOS2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one.

Molecular Properties

Compound Name1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
PubChem CID118815386
Molecular FormulaC11H13BrOS2
Molecular Weight305.26 g/mol
Exact Mass303.96
IUPAC Name1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
SMILESCSc1cccc(SC)c1CC(=O)CBr
InChIInChI=1S/C11H13BrOS2/c1-14-10-4-3-5-11(15-2)9(10)6-8(13)7-12/h3-5H,6-7H2,1-2H3
InChIKeyLQCJLISPAMCSHH-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one
CID 166642088
1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 166641936
1-bromo-3-[2-fluoro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641353
1-chloro-3-(2-fluoro-6-methylsulfanylphenyl)propan-2-one
CID 170836622
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131405770
1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one
CID 131382106
1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616251
1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one
CID 166641920
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
1-bromo-3-(2-chloro-6-ethylphenyl)propan-2-one
CID 134616253

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one?
The IUPAC name of 1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one (CID 118815386) is 1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one.
What is the SMILES notation for 1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one?
The canonical SMILES for 1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one is CSc1cccc(SC)c1CC(=O)CBr.
What is the InChIKey of 1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one?
The InChIKey is LQCJLISPAMCSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS2/c1-14-10-4-3-5-11(15-2)9(10)6-8(13)7-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one?
1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one has a molecular weight of 305.26 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one is sourced from PubChem (CID 118815386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).