1-bromo-4-(methylsulfinylmethoxymethyl)benzene

C9H11BrO2S — CID 14224454

IUPAC1-bromo-4-(methylsulfinylmethoxymethyl)benzene
SMILESCS(=O)COCc1ccc(Br)cc1
InChIInChI=1S/C9H11BrO2S/c1-13(11)7-12-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2,1H3
InChIKeyRDGLMFNGTJXMII-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.30
Rot. Bonds4

About 1-bromo-4-(methylsulfinylmethoxymethyl)benzene

1-bromo-4-(methylsulfinylmethoxymethyl)benzene (PubChem CID 14224454) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-bromo-4-(methylsulfinylmethoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(methylsulfinylmethoxymethyl)benzene
PubChem CID14224454
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-bromo-4-(methylsulfinylmethoxymethyl)benzene
SMILESCS(=O)COCc1ccc(Br)cc1
InChIInChI=1S/C9H11BrO2S/c1-13(11)7-12-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2,1H3
InChIKeyRDGLMFNGTJXMII-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(methylsulfinylmethoxymethyl)benzene?
The IUPAC name of 1-bromo-4-(methylsulfinylmethoxymethyl)benzene (CID 14224454) is 1-bromo-4-(methylsulfinylmethoxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-(methylsulfinylmethoxymethyl)benzene?
The canonical SMILES for 1-bromo-4-(methylsulfinylmethoxymethyl)benzene is CS(=O)COCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(methylsulfinylmethoxymethyl)benzene?
The InChIKey is RDGLMFNGTJXMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-13(11)7-12-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of 1-bromo-4-(methylsulfinylmethoxymethyl)benzene?
1-bromo-4-(methylsulfinylmethoxymethyl)benzene has a molecular weight of 263.16 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(methylsulfinylmethoxymethyl)benzene is sourced from PubChem (CID 14224454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).