1-bromo-4-propan-2-ylsulfinylbenzene

C9H11BrOS — CID 70699607

IUPAC1-bromo-4-propan-2-ylsulfinylbenzene
SMILESCC(C)S(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrOS/c1-7(2)12(11)9-5-3-8(10)4-6-9/h3-7H,1-2H3
InChIKeyKNOPNGNHCUFBRQ-UHFFFAOYSA-N
MW247.16 g/mol
LogP2.97
Rot. Bonds2

About 1-bromo-4-propan-2-ylsulfinylbenzene

1-bromo-4-propan-2-ylsulfinylbenzene (PubChem CID 70699607) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 1-bromo-4-propan-2-ylsulfinylbenzene.

Molecular Properties

Compound Name1-bromo-4-propan-2-ylsulfinylbenzene
PubChem CID70699607
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name1-bromo-4-propan-2-ylsulfinylbenzene
SMILESCC(C)S(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrOS/c1-7(2)12(11)9-5-3-8(10)4-6-9/h3-7H,1-2H3
InChIKeyKNOPNGNHCUFBRQ-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propan-2-ylsulfinylbenzene?
The IUPAC name of 1-bromo-4-propan-2-ylsulfinylbenzene (CID 70699607) is 1-bromo-4-propan-2-ylsulfinylbenzene.
What is the SMILES notation for 1-bromo-4-propan-2-ylsulfinylbenzene?
The canonical SMILES for 1-bromo-4-propan-2-ylsulfinylbenzene is CC(C)S(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-propan-2-ylsulfinylbenzene?
The InChIKey is KNOPNGNHCUFBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c1-7(2)12(11)9-5-3-8(10)4-6-9/h3-7H,1-2H3.
What are the key properties of 1-bromo-4-propan-2-ylsulfinylbenzene?
1-bromo-4-propan-2-ylsulfinylbenzene has a molecular weight of 247.16 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propan-2-ylsulfinylbenzene is sourced from PubChem (CID 70699607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).