1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene

C12H17BrO3S — CID 64638491

IUPAC1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene
SMILESCCOC(CS(=O)c1ccc(Br)cc1)OCC
InChIInChI=1S/C12H17BrO3S/c1-3-15-12(16-4-2)9-17(14)11-7-5-10(13)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyPOYVJXTXKCEIKL-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.96
Rot. Bonds7

About 1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene

1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene (PubChem CID 64638491) has the molecular formula C12H17BrO3S and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene
PubChem CID64638491
Molecular FormulaC12H17BrO3S
Molecular Weight321.24 g/mol
Exact Mass320.01
IUPAC Name1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene
SMILESCCOC(CS(=O)c1ccc(Br)cc1)OCC
InChIInChI=1S/C12H17BrO3S/c1-3-15-12(16-4-2)9-17(14)11-7-5-10(13)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyPOYVJXTXKCEIKL-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene?
The IUPAC name of 1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene (CID 64638491) is 1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene.
What is the SMILES notation for 1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene?
The canonical SMILES for 1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene is CCOC(CS(=O)c1ccc(Br)cc1)OCC.
What is the InChIKey of 1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene?
The InChIKey is POYVJXTXKCEIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3S/c1-3-15-12(16-4-2)9-17(14)11-7-5-10(13)6-8-11/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene?
1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene has a molecular weight of 321.24 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene is sourced from PubChem (CID 64638491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).