3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane

C26H36O3S — CID 11718897

IUPAC3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane
SMILESCC1(CSc2ccc3ccccc3c2)COC2(CCCCCCCCCCC2)OO1
InChIInChI=1S/C26H36O3S/c1-25(21-30-24-16-15-22-13-9-10-14-23(22)19-24)20-27-26(29-28-25)17-11-7-5-3-2-4-6-8-12-18-26/h9-10,13-16,19H,2-8,11-12,17-18,20-21H2,1H3
InChIKeyUTEDRKLWNTXUDF-UHFFFAOYSA-N
MW428.64 g/mol
LogP7.67
Rot. Bonds3

About 3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane

3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane (PubChem CID 11718897) has the molecular formula C26H36O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is 3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane.

Molecular Properties

Compound Name3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane
PubChem CID11718897
Molecular FormulaC26H36O3S
Molecular Weight428.64 g/mol
Exact Mass428.24
IUPAC Name3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane
SMILESCC1(CSc2ccc3ccccc3c2)COC2(CCCCCCCCCCC2)OO1
InChIInChI=1S/C26H36O3S/c1-25(21-30-24-16-15-22-13-9-10-14-23(22)19-24)20-27-26(29-28-25)17-11-7-5-3-2-4-6-8-12-18-26/h9-10,13-16,19H,2-8,11-12,17-18,20-21H2,1H3
InChIKeyUTEDRKLWNTXUDF-UHFFFAOYSA-N
XLogP7.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane?
The IUPAC name of 3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane (CID 11718897) is 3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane.
What is the SMILES notation for 3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane?
The canonical SMILES for 3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane is CC1(CSc2ccc3ccccc3c2)COC2(CCCCCCCCCCC2)OO1.
What is the InChIKey of 3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane?
The InChIKey is UTEDRKLWNTXUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3S/c1-25(21-30-24-16-15-22-13-9-10-14-23(22)19-24)20-27-26(29-28-25)17-11-7-5-3-2-4-6-8-12-18-26/h9-10,13-16,19H,2-8,11-12,17-18,20-21H2,1H3.
What are the key properties of 3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane?
3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane has a molecular weight of 428.64 g/mol, XLogP of 7.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane is sourced from PubChem (CID 11718897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).