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

C22H34O3S — CID 11617800

IUPAC3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane
SMILESCC1(CSc2ccccc2)COC2(CCCCCCCCCCC2)OO1
InChIInChI=1S/C22H34O3S/c1-21(19-26-20-14-10-9-11-15-20)18-23-22(25-24-21)16-12-7-5-3-2-4-6-8-13-17-22/h9-11,14-15H,2-8,12-13,16-19H2,1H3
InChIKeyKGEQNSNPWSRBDJ-UHFFFAOYSA-N
MW378.58 g/mol
LogP6.52
Rot. Bonds3

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

3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane (PubChem CID 11617800) has the molecular formula C22H34O3S and a molecular weight of 378.58 g/mol. Its IUPAC name is 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane.

Molecular Properties

Compound Name3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane
PubChem CID11617800
Molecular FormulaC22H34O3S
Molecular Weight378.58 g/mol
Exact Mass378.22
IUPAC Name3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane
SMILESCC1(CSc2ccccc2)COC2(CCCCCCCCCCC2)OO1
InChIInChI=1S/C22H34O3S/c1-21(19-26-20-14-10-9-11-15-20)18-23-22(25-24-21)16-12-7-5-3-2-4-6-8-13-17-22/h9-11,14-15H,2-8,12-13,16-19H2,1H3
InChIKeyKGEQNSNPWSRBDJ-UHFFFAOYSA-N
XLogP6.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 56.52
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-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane?
The IUPAC name of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane (CID 11617800) is 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane.
What is the SMILES notation for 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane?
The canonical SMILES for 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane is CC1(CSc2ccccc2)COC2(CCCCCCCCCCC2)OO1.
What is the InChIKey of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane?
The InChIKey is KGEQNSNPWSRBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3S/c1-21(19-26-20-14-10-9-11-15-20)18-23-22(25-24-21)16-12-7-5-3-2-4-6-8-13-17-22/h9-11,14-15H,2-8,12-13,16-19H2,1H3.
What are the key properties of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane?
3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane has a molecular weight of 378.58 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane is sourced from PubChem (CID 11617800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).