1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene

C12H15BrF2S — CID 102578685

IUPAC1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene
SMILESFc1ccc(SCC(F)CCCCBr)cc1
InChIInChI=1S/C12H15BrF2S/c13-8-2-1-3-11(15)9-16-12-6-4-10(14)5-7-12/h4-7,11H,1-3,8-9H2
InChIKeyATZXWVIQIVYTGC-UHFFFAOYSA-N
MW309.22 g/mol
LogP4.82
Rot. Bonds7

About 1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene

1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene (PubChem CID 102578685) has the molecular formula C12H15BrF2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene.

Molecular Properties

Compound Name1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene
PubChem CID102578685
Molecular FormulaC12H15BrF2S
Molecular Weight309.22 g/mol
Exact Mass308.00
IUPAC Name1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene
SMILESFc1ccc(SCC(F)CCCCBr)cc1
InChIInChI=1S/C12H15BrF2S/c13-8-2-1-3-11(15)9-16-12-6-4-10(14)5-7-12/h4-7,11H,1-3,8-9H2
InChIKeyATZXWVIQIVYTGC-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene?
The IUPAC name of 1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene (CID 102578685) is 1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene.
What is the SMILES notation for 1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene?
The canonical SMILES for 1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene is Fc1ccc(SCC(F)CCCCBr)cc1.
What is the InChIKey of 1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene?
The InChIKey is ATZXWVIQIVYTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2S/c13-8-2-1-3-11(15)9-16-12-6-4-10(14)5-7-12/h4-7,11H,1-3,8-9H2.
What are the key properties of 1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene?
1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene has a molecular weight of 309.22 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-fluorohexyl)sulfanyl-4-fluorobenzene is sourced from PubChem (CID 102578685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).