1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene

C18H10Br2F2S2 — CID 627199

IUPAC1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene
SMILESFc1c(Br)c(F)c(Sc2ccccc2)c(Br)c1Sc1ccccc1
InChIInChI=1S/C18H10Br2F2S2/c19-13-15(21)17(23-11-7-3-1-4-8-11)14(20)18(16(13)22)24-12-9-5-2-6-10-12/h1-10H
InChIKeyTYFRYGHELXSLEA-UHFFFAOYSA-N
MW488.22 g/mol
LogP7.79
Rot. Bonds4

About 1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene

1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene (PubChem CID 627199) has the molecular formula C18H10Br2F2S2 and a molecular weight of 488.22 g/mol. Its IUPAC name is 1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene.

Molecular Properties

Compound Name1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene
PubChem CID627199
Molecular FormulaC18H10Br2F2S2
Molecular Weight488.22 g/mol
Exact Mass485.86
IUPAC Name1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene
SMILESFc1c(Br)c(F)c(Sc2ccccc2)c(Br)c1Sc1ccccc1
InChIInChI=1S/C18H10Br2F2S2/c19-13-15(21)17(23-11-7-3-1-4-8-11)14(20)18(16(13)22)24-12-9-5-2-6-10-12/h1-10H
InChIKeyTYFRYGHELXSLEA-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.22
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene?
The IUPAC name of 1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene (CID 627199) is 1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene.
What is the SMILES notation for 1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene?
The canonical SMILES for 1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene is Fc1c(Br)c(F)c(Sc2ccccc2)c(Br)c1Sc1ccccc1.
What is the InChIKey of 1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene?
The InChIKey is TYFRYGHELXSLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2F2S2/c19-13-15(21)17(23-11-7-3-1-4-8-11)14(20)18(16(13)22)24-12-9-5-2-6-10-12/h1-10H.
What are the key properties of 1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene?
1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene has a molecular weight of 488.22 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,6-difluoro-3,5-bis(phenylsulfanyl)benzene is sourced from PubChem (CID 627199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).