[4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium

C11H15O2S+ — CID 134873678

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium
SMILESCOC(=O)Cc1ccc([S+](C)C)cc1
InChIInChI=1S/C11H15O2S/c1-13-11(12)8-9-4-6-10(7-5-9)14(2)3/h4-7H,8H2,1-3H3/q+1
InChIKeyLWOJFHHJKDKKNY-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.64
Rot. Bonds3

About [4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium

[4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium (PubChem CID 134873678) has the molecular formula C11H15O2S+ and a molecular weight of 211.31 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium
PubChem CID134873678
Molecular FormulaC11H15O2S+
Molecular Weight211.31 g/mol
Exact Mass211.08
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium
SMILESCOC(=O)Cc1ccc([S+](C)C)cc1
InChIInChI=1S/C11H15O2S/c1-13-11(12)8-9-4-6-10(7-5-9)14(2)3/h4-7H,8H2,1-3H3/q+1
InChIKeyLWOJFHHJKDKKNY-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium (CID 134873678) is [4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium is COC(=O)Cc1ccc([S+](C)C)cc1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium?
The InChIKey is LWOJFHHJKDKKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O2S/c1-13-11(12)8-9-4-6-10(7-5-9)14(2)3/h4-7H,8H2,1-3H3/q+1.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium?
[4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium has a molecular weight of 211.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl]-dimethylsulfanium is sourced from PubChem (CID 134873678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).