4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene

C8H9BrO2S — CID 165396744

IUPAC4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene
SMILESCOc1ccc(Br)cc1[S@](C)=O
InChIInChI=1S/C8H9BrO2S/c1-11-7-4-3-6(9)5-8(7)12(2)10/h3-5H,1-2H3/t12-/m0/s1
InChIKeyALGQXDMAEZSIOW-LBPRGKRZSA-N
MW249.13 g/mol
LogP2.20
Rot. Bonds2

About 4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene

4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene (PubChem CID 165396744) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene.

Molecular Properties

Compound Name4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene
PubChem CID165396744
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene
SMILESCOc1ccc(Br)cc1[S@](C)=O
InChIInChI=1S/C8H9BrO2S/c1-11-7-4-3-6(9)5-8(7)12(2)10/h3-5H,1-2H3/t12-/m0/s1
InChIKeyALGQXDMAEZSIOW-LBPRGKRZSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene?
The IUPAC name of 4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene (CID 165396744) is 4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene.
What is the SMILES notation for 4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene?
The canonical SMILES for 4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene is COc1ccc(Br)cc1[S@](C)=O.
What is the InChIKey of 4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene?
The InChIKey is ALGQXDMAEZSIOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-11-7-4-3-6(9)5-8(7)12(2)10/h3-5H,1-2H3/t12-/m0/s1.
What are the key properties of 4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene?
4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene has a molecular weight of 249.13 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene is sourced from PubChem (CID 165396744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).