[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide

C10H13IO3S — CID 21121749

IUPAC[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide
SMILESC[S+](C)CC(=O)c1ccc(O)c(O)c1.[I-]
InChIInChI=1S/C10H12O3S.HI/c1-14(2)6-10(13)7-3-4-8(11)9(12)5-7;/h3-5H,6H2,1-2H3,(H-,11,12,13);1H
InChIKeyAARQZBWEPGSNAD-UHFFFAOYSA-N
MW340.18 g/mol
LogP-1.84
Rot. Bonds3

About [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide

[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide (PubChem CID 21121749) has the molecular formula C10H13IO3S and a molecular weight of 340.18 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide
PubChem CID21121749
Molecular FormulaC10H13IO3S
Molecular Weight340.18 g/mol
Exact Mass339.96
IUPAC Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide
SMILESC[S+](C)CC(=O)c1ccc(O)c(O)c1.[I-]
InChIInChI=1S/C10H12O3S.HI/c1-14(2)6-10(13)7-3-4-8(11)9(12)5-7;/h3-5H,6H2,1-2H3,(H-,11,12,13);1H
InChIKeyAARQZBWEPGSNAD-UHFFFAOYSA-N
XLogP-1.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide (CID 21121749) is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide is C[S+](C)CC(=O)c1ccc(O)c(O)c1.[I-].
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide?
The InChIKey is AARQZBWEPGSNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S.HI/c1-14(2)6-10(13)7-3-4-8(11)9(12)5-7;/h3-5H,6H2,1-2H3,(H-,11,12,13);1H.
What are the key properties of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide?
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide has a molecular weight of 340.18 g/mol, XLogP of -1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-dimethylsulfanium iodide is sourced from PubChem (CID 21121749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).