7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane

C14H18O3S — CID 11323093

IUPAC7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
SMILESCC1(CSc2ccccc2)COC2(CCC2)OO1
InChIInChI=1S/C14H18O3S/c1-13(11-18-12-6-3-2-4-7-12)10-15-14(17-16-13)8-5-9-14/h2-4,6-7H,5,8-11H2,1H3
InChIKeyAUOVDZGSQAVVKO-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.40
Rot. Bonds3

About 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane

7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane (PubChem CID 11323093) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane.

Molecular Properties

Compound Name7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
PubChem CID11323093
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
SMILESCC1(CSc2ccccc2)COC2(CCC2)OO1
InChIInChI=1S/C14H18O3S/c1-13(11-18-12-6-3-2-4-7-12)10-15-14(17-16-13)8-5-9-14/h2-4,6-7H,5,8-11H2,1H3
InChIKeyAUOVDZGSQAVVKO-UHFFFAOYSA-N
XLogP3.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane?
The IUPAC name of 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane (CID 11323093) is 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane.
What is the SMILES notation for 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane?
The canonical SMILES for 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane is CC1(CSc2ccccc2)COC2(CCC2)OO1.
What is the InChIKey of 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane?
The InChIKey is AUOVDZGSQAVVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-13(11-18-12-6-3-2-4-7-12)10-15-14(17-16-13)8-5-9-14/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane?
7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane has a molecular weight of 266.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane is sourced from PubChem (CID 11323093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).