4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene

C9H11BrO2S — CID 177019552

IUPAC4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene
SMILESCOCS(=O)c1cc(Br)ccc1C
InChIInChI=1S/C9H11BrO2S/c1-7-3-4-8(10)5-9(7)13(11)6-12-2/h3-5H,6H2,1-2H3
InChIKeyKYUHXFHPPUXIGV-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.47
Rot. Bonds3

About 4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene

4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene (PubChem CID 177019552) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene
PubChem CID177019552
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene
SMILESCOCS(=O)c1cc(Br)ccc1C
InChIInChI=1S/C9H11BrO2S/c1-7-3-4-8(10)5-9(7)13(11)6-12-2/h3-5H,6H2,1-2H3
InChIKeyKYUHXFHPPUXIGV-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene?
The IUPAC name of 4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene (CID 177019552) is 4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene?
The canonical SMILES for 4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene is COCS(=O)c1cc(Br)ccc1C.
What is the InChIKey of 4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene?
The InChIKey is KYUHXFHPPUXIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-7-3-4-8(10)5-9(7)13(11)6-12-2/h3-5H,6H2,1-2H3.
What are the key properties of 4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene?
4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene has a molecular weight of 263.16 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(methoxymethylsulfinyl)-1-methylbenzene is sourced from PubChem (CID 177019552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).