2-methylsulfinylethylbenzene

C9H12OS — CID 561374

IUPAC2-methylsulfinylethylbenzene
SMILESCS(=O)CCc1ccccc1
InChIInChI=1S/C9H12OS/c1-11(10)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyQAEIGILCOVDUQL-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.61
Rot. Bonds3

About 2-methylsulfinylethylbenzene

2-methylsulfinylethylbenzene (PubChem CID 561374) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-methylsulfinylethylbenzene.

Molecular Properties

Compound Name2-methylsulfinylethylbenzene
PubChem CID561374
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2-methylsulfinylethylbenzene
SMILESCS(=O)CCc1ccccc1
InChIInChI=1S/C9H12OS/c1-11(10)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyQAEIGILCOVDUQL-UHFFFAOYSA-N
XLogP1.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinylethylbenzene?
The IUPAC name of 2-methylsulfinylethylbenzene (CID 561374) is 2-methylsulfinylethylbenzene.
What is the SMILES notation for 2-methylsulfinylethylbenzene?
The canonical SMILES for 2-methylsulfinylethylbenzene is CS(=O)CCc1ccccc1.
What is the InChIKey of 2-methylsulfinylethylbenzene?
The InChIKey is QAEIGILCOVDUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-11(10)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 2-methylsulfinylethylbenzene?
2-methylsulfinylethylbenzene has a molecular weight of 168.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinylethylbenzene is sourced from PubChem (CID 561374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).