carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate

C11H12O5S — CID 54490063

IUPACcarbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate
SMILESCC(=O)SCOc1ccc(COO)cc1.[C-]#[O+]
InChIInChI=1S/C10H12O4S.CO/c1-8(11)15-7-13-10-4-2-9(3-5-10)6-14-12;1-2/h2-5,12H,6-7H2,1H3;
InChIKeyXVBMDYNAJJQZFF-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.25
Rot. Bonds5

About carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate

carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate (PubChem CID 54490063) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate.

Molecular Properties

Compound Namecarbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate
PubChem CID54490063
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Namecarbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate
SMILESCC(=O)SCOc1ccc(COO)cc1.[C-]#[O+]
InChIInChI=1S/C10H12O4S.CO/c1-8(11)15-7-13-10-4-2-9(3-5-10)6-14-12;1-2/h2-5,12H,6-7H2,1H3;
InChIKeyXVBMDYNAJJQZFF-UHFFFAOYSA-N
XLogP2.25
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate?
The IUPAC name of carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate (CID 54490063) is carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate.
What is the SMILES notation for carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate?
The canonical SMILES for carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate is CC(=O)SCOc1ccc(COO)cc1.[C-]#[O+].
What is the InChIKey of carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate?
The InChIKey is XVBMDYNAJJQZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S.CO/c1-8(11)15-7-13-10-4-2-9(3-5-10)6-14-12;1-2/h2-5,12H,6-7H2,1H3;.
What are the key properties of carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate?
carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate has a molecular weight of 256.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate is sourced from PubChem (CID 54490063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).