8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene

C17H22O2S — CID 13213612

IUPAC8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene
SMILESC1=C(CCCSc2ccccc2)CCC2(C1)OCCO2
InChIInChI=1S/C17H22O2S/c1-2-6-16(7-3-1)20-14-4-5-15-8-10-17(11-9-15)18-12-13-19-17/h1-3,6-8H,4-5,9-14H2
InChIKeyQQFRKRWAEUZJLG-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.41
Rot. Bonds5

About 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene

8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 13213612) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID13213612
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene
SMILESC1=C(CCCSc2ccccc2)CCC2(C1)OCCO2
InChIInChI=1S/C17H22O2S/c1-2-6-16(7-3-1)20-14-4-5-15-8-10-17(11-9-15)18-12-13-19-17/h1-3,6-8H,4-5,9-14H2
InChIKeyQQFRKRWAEUZJLG-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene 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 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene (CID 13213612) is 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene is C1=C(CCCSc2ccccc2)CCC2(C1)OCCO2.
What is the InChIKey of 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is QQFRKRWAEUZJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-2-6-16(7-3-1)20-14-4-5-15-8-10-17(11-9-15)18-12-13-19-17/h1-3,6-8H,4-5,9-14H2.
What are the key properties of 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene?
8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 290.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 13213612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).