1-benzylsulfinyl-4-bromobenzene

C13H11BrOS — CID 14396290

IUPAC1-benzylsulfinyl-4-bromobenzene
SMILESO=S(Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrOS/c14-12-6-8-13(9-7-12)16(15)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyGNDXRURBVKZMQV-UHFFFAOYSA-N
MW295.20 g/mol
LogP3.76
Rot. Bonds3

About 1-benzylsulfinyl-4-bromobenzene

1-benzylsulfinyl-4-bromobenzene (PubChem CID 14396290) has the molecular formula C13H11BrOS and a molecular weight of 295.20 g/mol. Its IUPAC name is 1-benzylsulfinyl-4-bromobenzene.

Molecular Properties

Compound Name1-benzylsulfinyl-4-bromobenzene
PubChem CID14396290
Molecular FormulaC13H11BrOS
Molecular Weight295.20 g/mol
Exact Mass293.97
IUPAC Name1-benzylsulfinyl-4-bromobenzene
SMILESO=S(Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrOS/c14-12-6-8-13(9-7-12)16(15)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyGNDXRURBVKZMQV-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfinyl-4-bromobenzene?
The IUPAC name of 1-benzylsulfinyl-4-bromobenzene (CID 14396290) is 1-benzylsulfinyl-4-bromobenzene.
What is the SMILES notation for 1-benzylsulfinyl-4-bromobenzene?
The canonical SMILES for 1-benzylsulfinyl-4-bromobenzene is O=S(Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-benzylsulfinyl-4-bromobenzene?
The InChIKey is GNDXRURBVKZMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrOS/c14-12-6-8-13(9-7-12)16(15)10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 1-benzylsulfinyl-4-bromobenzene?
1-benzylsulfinyl-4-bromobenzene has a molecular weight of 295.20 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfinyl-4-bromobenzene is sourced from PubChem (CID 14396290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).