1-bromo-2-methyl-4-methylsulfinylbenzene

C8H9BrOS — CID 53242597

IUPAC1-bromo-2-methyl-4-methylsulfinylbenzene
SMILESCc1cc(S(C)=O)ccc1Br
InChIInChI=1S/C8H9BrOS/c1-6-5-7(11(2)10)3-4-8(6)9/h3-5H,1-2H3
InChIKeyCXPIBVIIMWEADN-UHFFFAOYSA-N
MW233.13 g/mol
LogP2.49
Rot. Bonds1

About 1-bromo-2-methyl-4-methylsulfinylbenzene

1-bromo-2-methyl-4-methylsulfinylbenzene (PubChem CID 53242597) has the molecular formula C8H9BrOS and a molecular weight of 233.13 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-methylsulfinylbenzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4-methylsulfinylbenzene
PubChem CID53242597
Molecular FormulaC8H9BrOS
Molecular Weight233.13 g/mol
Exact Mass231.96
IUPAC Name1-bromo-2-methyl-4-methylsulfinylbenzene
SMILESCc1cc(S(C)=O)ccc1Br
InChIInChI=1S/C8H9BrOS/c1-6-5-7(11(2)10)3-4-8(6)9/h3-5H,1-2H3
InChIKeyCXPIBVIIMWEADN-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-methylsulfinylbenzene?
The IUPAC name of 1-bromo-2-methyl-4-methylsulfinylbenzene (CID 53242597) is 1-bromo-2-methyl-4-methylsulfinylbenzene.
What is the SMILES notation for 1-bromo-2-methyl-4-methylsulfinylbenzene?
The canonical SMILES for 1-bromo-2-methyl-4-methylsulfinylbenzene is Cc1cc(S(C)=O)ccc1Br.
What is the InChIKey of 1-bromo-2-methyl-4-methylsulfinylbenzene?
The InChIKey is CXPIBVIIMWEADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS/c1-6-5-7(11(2)10)3-4-8(6)9/h3-5H,1-2H3.
What are the key properties of 1-bromo-2-methyl-4-methylsulfinylbenzene?
1-bromo-2-methyl-4-methylsulfinylbenzene has a molecular weight of 233.13 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-methylsulfinylbenzene is sourced from PubChem (CID 53242597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).