[4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium

C12H16NO3S+ — CID 101017921

IUPAC[4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium
SMILESCC(=O)NCC(=O)Oc1ccc([S+](C)C)cc1
InChIInChI=1S/C12H15NO3S/c1-9(14)13-8-12(15)16-10-4-6-11(7-5-10)17(2)3/h4-7H,8H2,1-3H3/p+1
InChIKeyPHNPKMOUZZYYSJ-UHFFFAOYSA-O
MW254.33 g/mol
LogP0.96
Rot. Bonds4

About [4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium

[4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium (PubChem CID 101017921) has the molecular formula C12H16NO3S+ and a molecular weight of 254.33 g/mol. Its IUPAC name is [4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium.

Molecular Properties

Compound Name[4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium
PubChem CID101017921
Molecular FormulaC12H16NO3S+
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name[4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium
SMILESCC(=O)NCC(=O)Oc1ccc([S+](C)C)cc1
InChIInChI=1S/C12H15NO3S/c1-9(14)13-8-12(15)16-10-4-6-11(7-5-10)17(2)3/h4-7H,8H2,1-3H3/p+1
InChIKeyPHNPKMOUZZYYSJ-UHFFFAOYSA-O
XLogP0.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium?
The IUPAC name of [4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium (CID 101017921) is [4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium.
What is the SMILES notation for [4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium?
The canonical SMILES for [4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium is CC(=O)NCC(=O)Oc1ccc([S+](C)C)cc1.
What is the InChIKey of [4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium?
The InChIKey is PHNPKMOUZZYYSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15NO3S/c1-9(14)13-8-12(15)16-10-4-6-11(7-5-10)17(2)3/h4-7H,8H2,1-3H3/p+1.
What are the key properties of [4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium?
[4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium has a molecular weight of 254.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium is sourced from PubChem (CID 101017921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).