5-(2-octylsulfinylpropyl)-1,3-benzodioxole

C18H28O3S — CID 8442

IUPAC5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3
InChIKeyATTZFSUZZUNHBP-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.46
Rot. Bonds10

About 5-(2-octylsulfinylpropyl)-1,3-benzodioxole

5-(2-octylsulfinylpropyl)-1,3-benzodioxole (PubChem CID 8442) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole
PubChem CID8442
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3
InChIKeyATTZFSUZZUNHBP-UHFFFAOYSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Safrole
CID 5144
Isosafrole
CID 637796
Dihydrosafrole
CID 7197
Acetic acid, 2,2'-(piperonylidenedithio)di-
CID 36986
1,3-Benzodioxole, 5-methyl-
CID 81564
alpha-Isosafrole
CID 1549044
5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole
CID 5471110
1,3-Benzodioxole, 5-ethenyl-
CID 138986
5-(Bis(phenylthio)methyl)-1,3-benzodioxole
CID 237752
5-Cyclohexylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10133748
5-Cycloheptylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10221647
5-[6-(4-Methanesulfonyl-phenyl)-spiro[2.4]hept-5-en-5-yl]-benzo[1,3]dioxole
CID 10619035

Frequently Asked Questions

What is the IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole (CID 8442) is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The canonical SMILES for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The InChIKey is ATTZFSUZZUNHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3.
What are the key properties of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
5-(2-octylsulfinylpropyl)-1,3-benzodioxole has a molecular weight of 324.49 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 8442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).