1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one

C11H13BrOS2 — CID 166641936

IUPAC1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
SMILESCSc1ccc(CC(=O)CBr)c(SC)c1
InChIInChI=1S/C11H13BrOS2/c1-14-10-4-3-8(5-9(13)7-12)11(6-10)15-2/h3-4,6H,5,7H2,1-2H3
InChIKeyZWNHTNYIWKQDFE-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.64
Rot. Bonds5

About 1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one

1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one (PubChem CID 166641936) has the molecular formula C11H13BrOS2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one.

Molecular Properties

Compound Name1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
PubChem CID166641936
Molecular FormulaC11H13BrOS2
Molecular Weight305.26 g/mol
Exact Mass303.96
IUPAC Name1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
SMILESCSc1ccc(CC(=O)CBr)c(SC)c1
InChIInChI=1S/C11H13BrOS2/c1-14-10-4-3-8(5-9(13)7-12)11(6-10)15-2/h3-4,6H,5,7H2,1-2H3
InChIKeyZWNHTNYIWKQDFE-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-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one
CID 166641037
1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131405770
[2,4-bis(methylsulfanyl)phenyl]methanol
CID 54501035
1-[2,6-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815386
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one
CID 174941517
1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587
1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one
CID 166642088
1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one
CID 166641920
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
2-bromo-1-[2-(hydroxymethyl)-5-methylsulfanylphenyl]propan-1-one
CID 170837973
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one?
The IUPAC name of 1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one (CID 166641936) is 1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one.
What is the SMILES notation for 1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one?
The canonical SMILES for 1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one is CSc1ccc(CC(=O)CBr)c(SC)c1.
What is the InChIKey of 1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one?
The InChIKey is ZWNHTNYIWKQDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS2/c1-14-10-4-3-8(5-9(13)7-12)11(6-10)15-2/h3-4,6H,5,7H2,1-2H3.
What are the key properties of 1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one?
1-[2,4-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-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one is sourced from PubChem (CID 166641936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).