1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene

C13H10BrFS — CID 68683512

IUPAC1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene
SMILESCc1ccc(Sc2cc(F)ccc2Br)cc1
InChIInChI=1S/C13H10BrFS/c1-9-2-5-11(6-3-9)16-13-8-10(15)4-7-12(13)14/h2-8H,1H3
InChIKeySPTZNYUSRWMMDR-UHFFFAOYSA-N
MW297.19 g/mol
LogP5.05
Rot. Bonds2

About 1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene

1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene (PubChem CID 68683512) has the molecular formula C13H10BrFS and a molecular weight of 297.19 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene
PubChem CID68683512
Molecular FormulaC13H10BrFS
Molecular Weight297.19 g/mol
Exact Mass295.97
IUPAC Name1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene
SMILESCc1ccc(Sc2cc(F)ccc2Br)cc1
InChIInChI=1S/C13H10BrFS/c1-9-2-5-11(6-3-9)16-13-8-10(15)4-7-12(13)14/h2-8H,1H3
InChIKeySPTZNYUSRWMMDR-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.19
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene?
The IUPAC name of 1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene (CID 68683512) is 1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene?
The canonical SMILES for 1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene is Cc1ccc(Sc2cc(F)ccc2Br)cc1.
What is the InChIKey of 1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene?
The InChIKey is SPTZNYUSRWMMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFS/c1-9-2-5-11(6-3-9)16-13-8-10(15)4-7-12(13)14/h2-8H,1H3.
What are the key properties of 1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene?
1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene has a molecular weight of 297.19 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2-(4-methylphenyl)sulfanylbenzene is sourced from PubChem (CID 68683512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).