1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene

C11H14BrFO2S2 — CID 71863221

IUPAC1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene
SMILESCS(=O)(=O)CCCSCc1ccc(Br)c(F)c1
InChIInChI=1S/C11H14BrFO2S2/c1-17(14,15)6-2-5-16-8-9-3-4-10(12)11(13)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyZCFQWEXKDGHHND-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.26
Rot. Bonds6

About 1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene

1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene (PubChem CID 71863221) has the molecular formula C11H14BrFO2S2 and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene
PubChem CID71863221
Molecular FormulaC11H14BrFO2S2
Molecular Weight341.27 g/mol
Exact Mass339.96
IUPAC Name1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene
SMILESCS(=O)(=O)CCCSCc1ccc(Br)c(F)c1
InChIInChI=1S/C11H14BrFO2S2/c1-17(14,15)6-2-5-16-8-9-3-4-10(12)11(13)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyZCFQWEXKDGHHND-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene (CID 71863221) is 1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene is CS(=O)(=O)CCCSCc1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene?
The InChIKey is ZCFQWEXKDGHHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO2S2/c1-17(14,15)6-2-5-16-8-9-3-4-10(12)11(13)7-9/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene?
1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene has a molecular weight of 341.27 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene is sourced from PubChem (CID 71863221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).