1-bromo-3-phenylsulfanylbenzene

C12H9BrS — CID 642868

IUPAC1-bromo-3-phenylsulfanylbenzene
SMILESBrc1cccc(Sc2ccccc2)c1
InChIInChI=1S/C12H9BrS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H
InChIKeyFGPSFZNISIIDND-UHFFFAOYSA-N
MW265.18 g/mol
LogP4.60
Rot. Bonds2

About 1-bromo-3-phenylsulfanylbenzene

1-bromo-3-phenylsulfanylbenzene (PubChem CID 642868) has the molecular formula C12H9BrS and a molecular weight of 265.18 g/mol. Its IUPAC name is 1-bromo-3-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-3-phenylsulfanylbenzene
PubChem CID642868
Molecular FormulaC12H9BrS
Molecular Weight265.18 g/mol
Exact Mass263.96
IUPAC Name1-bromo-3-phenylsulfanylbenzene
SMILESBrc1cccc(Sc2ccccc2)c1
InChIInChI=1S/C12H9BrS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H
InChIKeyFGPSFZNISIIDND-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-phenylsulfanylbenzene?
The IUPAC name of 1-bromo-3-phenylsulfanylbenzene (CID 642868) is 1-bromo-3-phenylsulfanylbenzene.
What is the SMILES notation for 1-bromo-3-phenylsulfanylbenzene?
The canonical SMILES for 1-bromo-3-phenylsulfanylbenzene is Brc1cccc(Sc2ccccc2)c1.
What is the InChIKey of 1-bromo-3-phenylsulfanylbenzene?
The InChIKey is FGPSFZNISIIDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H.
What are the key properties of 1-bromo-3-phenylsulfanylbenzene?
1-bromo-3-phenylsulfanylbenzene has a molecular weight of 265.18 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-phenylsulfanylbenzene is sourced from PubChem (CID 642868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).