6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene

C13H18O2S — CID 59977819

IUPAC6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene
SMILESCc1c(COO)ccc2c1C(C)(C)CCS2
InChIInChI=1S/C13H18O2S/c1-9-10(8-15-14)4-5-11-12(9)13(2,3)6-7-16-11/h4-5,14H,6-8H2,1-3H3
InChIKeyHWKBWCJQHNQJJX-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.76
Rot. Bonds2

About 6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene

6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene (PubChem CID 59977819) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene.

Molecular Properties

Compound Name6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene
PubChem CID59977819
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene
SMILESCc1c(COO)ccc2c1C(C)(C)CCS2
InChIInChI=1S/C13H18O2S/c1-9-10(8-15-14)4-5-11-12(9)13(2,3)6-7-16-11/h4-5,14H,6-8H2,1-3H3
InChIKeyHWKBWCJQHNQJJX-UHFFFAOYSA-N
XLogP3.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene?
The IUPAC name of 6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene (CID 59977819) is 6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene.
What is the SMILES notation for 6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene?
The canonical SMILES for 6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene is Cc1c(COO)ccc2c1C(C)(C)CCS2.
What is the InChIKey of 6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene?
The InChIKey is HWKBWCJQHNQJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9-10(8-15-14)4-5-11-12(9)13(2,3)6-7-16-11/h4-5,14H,6-8H2,1-3H3.
What are the key properties of 6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene?
6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene has a molecular weight of 238.35 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroperoxymethyl)-4,4,5-trimethyl-2,3-dihydrothiochromene is sourced from PubChem (CID 59977819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).