8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane

C15H20O3S — CID 134928186

IUPAC8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane
SMILESCC1(CSc2ccccc2)COC2(CCCC2)OO1
InChIInChI=1S/C15H20O3S/c1-14(12-19-13-7-3-2-4-8-13)11-16-15(18-17-14)9-5-6-10-15/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyCRHSYZSQIVZSIB-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.79
Rot. Bonds3

About 8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane

8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane (PubChem CID 134928186) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane
PubChem CID134928186
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane
SMILESCC1(CSc2ccccc2)COC2(CCCC2)OO1
InChIInChI=1S/C15H20O3S/c1-14(12-19-13-7-3-2-4-8-13)11-16-15(18-17-14)9-5-6-10-15/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyCRHSYZSQIVZSIB-UHFFFAOYSA-N
XLogP3.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.79
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 8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane?
The IUPAC name of 8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane (CID 134928186) is 8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane.
What is the SMILES notation for 8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane?
The canonical SMILES for 8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane is CC1(CSc2ccccc2)COC2(CCCC2)OO1.
What is the InChIKey of 8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane?
The InChIKey is CRHSYZSQIVZSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-14(12-19-13-7-3-2-4-8-13)11-16-15(18-17-14)9-5-6-10-15/h2-4,7-8H,5-6,9-12H2,1H3.
What are the key properties of 8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane?
8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane has a molecular weight of 280.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane is sourced from PubChem (CID 134928186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).