1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene

C10H13BrO3S — CID 66223263

IUPAC1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene
SMILESCOC(CS(=O)c1cccc(Br)c1)OC
InChIInChI=1S/C10H13BrO3S/c1-13-10(14-2)7-15(12)9-5-3-4-8(11)6-9/h3-6,10H,7H2,1-2H3
InChIKeyMJZIDEDTUGNMRF-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.18
Rot. Bonds5

About 1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene

1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene (PubChem CID 66223263) has the molecular formula C10H13BrO3S and a molecular weight of 293.18 g/mol. Its IUPAC name is 1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene
PubChem CID66223263
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Name1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene
SMILESCOC(CS(=O)c1cccc(Br)c1)OC
InChIInChI=1S/C10H13BrO3S/c1-13-10(14-2)7-15(12)9-5-3-4-8(11)6-9/h3-6,10H,7H2,1-2H3
InChIKeyMJZIDEDTUGNMRF-UHFFFAOYSA-N
XLogP2.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.18
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-3-(2,2-dimethoxyethylsulfinyl)benzene?
The IUPAC name of 1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene (CID 66223263) is 1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene.
What is the SMILES notation for 1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene?
The canonical SMILES for 1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene is COC(CS(=O)c1cccc(Br)c1)OC.
What is the InChIKey of 1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene?
The InChIKey is MJZIDEDTUGNMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-13-10(14-2)7-15(12)9-5-3-4-8(11)6-9/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene?
1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene has a molecular weight of 293.18 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,2-dimethoxyethylsulfinyl)benzene is sourced from PubChem (CID 66223263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).