S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate

C15H24O4S — CID 20649925

IUPACS-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate
SMILESCCCCCC(COO)C(=O)SCC1CC2C=CC1O2
InChIInChI=1S/C15H24O4S/c1-2-3-4-5-11(9-18-17)15(16)20-10-12-8-13-6-7-14(12)19-13/h6-7,11-14,17H,2-5,8-10H2,1H3
InChIKeyOASSXOQFYCNKFJ-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.28
Rot. Bonds9

About S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate

S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate (PubChem CID 20649925) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate.

Molecular Properties

Compound NameS-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate
PubChem CID20649925
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC NameS-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate
SMILESCCCCCC(COO)C(=O)SCC1CC2C=CC1O2
InChIInChI=1S/C15H24O4S/c1-2-3-4-5-11(9-18-17)15(16)20-10-12-8-13-6-7-14(12)19-13/h6-7,11-14,17H,2-5,8-10H2,1H3
InChIKeyOASSXOQFYCNKFJ-UHFFFAOYSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate?
The IUPAC name of S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate (CID 20649925) is S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate.
What is the SMILES notation for S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate?
The canonical SMILES for S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate is CCCCCC(COO)C(=O)SCC1CC2C=CC1O2.
What is the InChIKey of S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate?
The InChIKey is OASSXOQFYCNKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-2-3-4-5-11(9-18-17)15(16)20-10-12-8-13-6-7-14(12)19-13/h6-7,11-14,17H,2-5,8-10H2,1H3.
What are the key properties of S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate?
S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate has a molecular weight of 300.42 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl) 2-(hydroperoxymethyl)heptanethioate is sourced from PubChem (CID 20649925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).