(4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium

C11H14ClO2S+ — CID 58965266

IUPAC(4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium
SMILESCCOC(=O)C[S+](C)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClO2S/c1-3-14-11(13)8-15(2)10-6-4-9(12)5-7-10/h4-7H,3,8H2,1-2H3/q+1
InChIKeyFPKVEFGUPSDSRI-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.51
Rot. Bonds4

About (4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium

(4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium (PubChem CID 58965266) has the molecular formula C11H14ClO2S+ and a molecular weight of 245.75 g/mol. Its IUPAC name is (4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium.

Molecular Properties

Compound Name(4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium
PubChem CID58965266
Molecular FormulaC11H14ClO2S+
Molecular Weight245.75 g/mol
Exact Mass245.04
IUPAC Name(4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium
SMILESCCOC(=O)C[S+](C)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClO2S/c1-3-14-11(13)8-15(2)10-6-4-9(12)5-7-10/h4-7H,3,8H2,1-2H3/q+1
InChIKeyFPKVEFGUPSDSRI-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.51
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-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium?
The IUPAC name of (4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium (CID 58965266) is (4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium.
What is the SMILES notation for (4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium?
The canonical SMILES for (4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium is CCOC(=O)C[S+](C)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium?
The InChIKey is FPKVEFGUPSDSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClO2S/c1-3-14-11(13)8-15(2)10-6-4-9(12)5-7-10/h4-7H,3,8H2,1-2H3/q+1.
What are the key properties of (4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium?
(4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium has a molecular weight of 245.75 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(2-ethoxy-2-oxoethyl)-methylsulfanium is sourced from PubChem (CID 58965266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).