1-bromo-2-ethyl-4-methylsulfinylbenzene

C9H11BrOS — CID 123256476

IUPAC1-bromo-2-ethyl-4-methylsulfinylbenzene
SMILESCCc1cc(S(C)=O)ccc1Br
InChIInChI=1S/C9H11BrOS/c1-3-7-6-8(12(2)11)4-5-9(7)10/h4-6H,3H2,1-2H3
InChIKeyKLPLPIBRHSNCMV-UHFFFAOYSA-N
MW247.16 g/mol
LogP2.75
Rot. Bonds2

About 1-bromo-2-ethyl-4-methylsulfinylbenzene

1-bromo-2-ethyl-4-methylsulfinylbenzene (PubChem CID 123256476) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 1-bromo-2-ethyl-4-methylsulfinylbenzene.

Molecular Properties

Compound Name1-bromo-2-ethyl-4-methylsulfinylbenzene
PubChem CID123256476
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name1-bromo-2-ethyl-4-methylsulfinylbenzene
SMILESCCc1cc(S(C)=O)ccc1Br
InChIInChI=1S/C9H11BrOS/c1-3-7-6-8(12(2)11)4-5-9(7)10/h4-6H,3H2,1-2H3
InChIKeyKLPLPIBRHSNCMV-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-ethyl-4-methylsulfinylbenzene?
The IUPAC name of 1-bromo-2-ethyl-4-methylsulfinylbenzene (CID 123256476) is 1-bromo-2-ethyl-4-methylsulfinylbenzene.
What is the SMILES notation for 1-bromo-2-ethyl-4-methylsulfinylbenzene?
The canonical SMILES for 1-bromo-2-ethyl-4-methylsulfinylbenzene is CCc1cc(S(C)=O)ccc1Br.
What is the InChIKey of 1-bromo-2-ethyl-4-methylsulfinylbenzene?
The InChIKey is KLPLPIBRHSNCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c1-3-7-6-8(12(2)11)4-5-9(7)10/h4-6H,3H2,1-2H3.
What are the key properties of 1-bromo-2-ethyl-4-methylsulfinylbenzene?
1-bromo-2-ethyl-4-methylsulfinylbenzene has a molecular weight of 247.16 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethyl-4-methylsulfinylbenzene is sourced from PubChem (CID 123256476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).