6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene

C14H20O2S — CID 54297489

IUPAC6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene
SMILESCc1cc(COO)c(C)c2c1SCCC2(C)C
InChIInChI=1S/C14H20O2S/c1-9-7-11(8-16-15)10(2)12-13(9)17-6-5-14(12,3)4/h7,15H,5-6,8H2,1-4H3
InChIKeySBUODYBBBKRMOD-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.07
Rot. Bonds2

About 6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene

6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene (PubChem CID 54297489) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene.

Molecular Properties

Compound Name6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene
PubChem CID54297489
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene
SMILESCc1cc(COO)c(C)c2c1SCCC2(C)C
InChIInChI=1S/C14H20O2S/c1-9-7-11(8-16-15)10(2)12-13(9)17-6-5-14(12,3)4/h7,15H,5-6,8H2,1-4H3
InChIKeySBUODYBBBKRMOD-UHFFFAOYSA-N
XLogP4.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.07
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)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene?
The IUPAC name of 6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene (CID 54297489) is 6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene.
What is the SMILES notation for 6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene?
The canonical SMILES for 6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene is Cc1cc(COO)c(C)c2c1SCCC2(C)C.
What is the InChIKey of 6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene?
The InChIKey is SBUODYBBBKRMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-9-7-11(8-16-15)10(2)12-13(9)17-6-5-14(12,3)4/h7,15H,5-6,8H2,1-4H3.
What are the key properties of 6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene?
6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene has a molecular weight of 252.38 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroperoxymethyl)-4,4,5,8-tetramethyl-2,3-dihydrothiochromene is sourced from PubChem (CID 54297489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).