[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium

C22H23O3S+ — CID 153282711

IUPAC[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(O)O
InChIInChI=1S/C22H23O3S/c1-16-13-20(14-17(2)22(16)25-15-21(23)24)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,21,23-24H,15H2,1-2H3/q+1
InChIKeyJVTJGHYLHKAFDY-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.09
Rot. Bonds6

About [4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium

[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 153282711) has the molecular formula C22H23O3S+ and a molecular weight of 367.49 g/mol. Its IUPAC name is [4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID153282711
Molecular FormulaC22H23O3S+
Molecular Weight367.49 g/mol
Exact Mass367.14
IUPAC Name[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(O)O
InChIInChI=1S/C22H23O3S/c1-16-13-20(14-17(2)22(16)25-15-21(23)24)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,21,23-24H,15H2,1-2H3/q+1
InChIKeyJVTJGHYLHKAFDY-UHFFFAOYSA-N
XLogP4.09
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium (CID 153282711) is [4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(O)O.
What is the InChIKey of [4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is JVTJGHYLHKAFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O3S/c1-16-13-20(14-17(2)22(16)25-15-21(23)24)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,21,23-24H,15H2,1-2H3/q+1.
What are the key properties of [4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?
[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 367.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 153282711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).