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

C33H58O6S — CID 173480293

IUPAC5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane
SMILESC1CCOCC1.C1CCOCC1.C1CCOCC1.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H28O3S.3C5H10O/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;3*1-2-4-6-5-3-1/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3*1-5H2
InChIKeyNPFBKPSIOSZZNW-UHFFFAOYSA-N
MW582.89 g/mol
LogP8.02
Rot. Bonds10

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

5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane (PubChem CID 173480293) has the molecular formula C33H58O6S and a molecular weight of 582.89 g/mol. Its IUPAC name is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane.

Molecular Properties

Compound Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane
PubChem CID173480293
Molecular FormulaC33H58O6S
Molecular Weight582.89 g/mol
Exact Mass582.40
IUPAC Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane
SMILESC1CCOCC1.C1CCOCC1.C1CCOCC1.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H28O3S.3C5H10O/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;3*1-2-4-6-5-3-1/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3*1-5H2
InChIKeyNPFBKPSIOSZZNW-UHFFFAOYSA-N
XLogP8.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.89
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-2-[(R)-octylsulfinyl]propyl]-1,3-benzodioxole
CID 76972115
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;piperidine
CID 22935367
ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66735011
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67866226
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride
CID 87207427
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
CID 69288438
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67281181
1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67687436
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
CID 67858847
diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 87091123
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
CID 67943301
2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66586574

Frequently Asked Questions

What is the IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane?
The IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane (CID 173480293) is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane.
What is the SMILES notation for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane?
The canonical SMILES for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane is C1CCOCC1.C1CCOCC1.C1CCOCC1.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane?
The InChIKey is NPFBKPSIOSZZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S.3C5H10O/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;3*1-2-4-6-5-3-1/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3*1-5H2.
What are the key properties of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane?
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane has a molecular weight of 582.89 g/mol, XLogP of 8.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane is sourced from PubChem (CID 173480293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).