1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene

C10H12BrFO2S2 — CID 71979142

IUPAC1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene
SMILESCS(=O)(=O)CCSCc1ccc(Br)c(F)c1
InChIInChI=1S/C10H12BrFO2S2/c1-16(13,14)5-4-15-7-8-2-3-9(11)10(12)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyTXZUAMLIVYDNSA-UHFFFAOYSA-N
MW327.24 g/mol
LogP2.87
Rot. Bonds5

About 1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene

1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene (PubChem CID 71979142) has the molecular formula C10H12BrFO2S2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene
PubChem CID71979142
Molecular FormulaC10H12BrFO2S2
Molecular Weight327.24 g/mol
Exact Mass325.94
IUPAC Name1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene
SMILESCS(=O)(=O)CCSCc1ccc(Br)c(F)c1
InChIInChI=1S/C10H12BrFO2S2/c1-16(13,14)5-4-15-7-8-2-3-9(11)10(12)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyTXZUAMLIVYDNSA-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 52.87
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-(2-methylsulfonylethylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene (CID 71979142) is 1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene is CS(=O)(=O)CCSCc1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene?
The InChIKey is TXZUAMLIVYDNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO2S2/c1-16(13,14)5-4-15-7-8-2-3-9(11)10(12)6-8/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene?
1-bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene has a molecular weight of 327.24 g/mol, XLogP of 2.87, 5 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-(2-methylsulfonylethylsulfanylmethyl)benzene is sourced from PubChem (CID 71979142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).