5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid

C21H32O5S — CID 69288438

IUPAC5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H28O3S.C3H4O2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-2-3(4)5/h9-10,13,15H,3-8,11-12,14H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyJMNLHBKYYLEYRX-UHFFFAOYSA-N
MW396.55 g/mol
LogP4.71
Rot. Bonds11

About 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid

5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid (PubChem CID 69288438) has the molecular formula C21H32O5S and a molecular weight of 396.55 g/mol. Its IUPAC name is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid.

Molecular Properties

Compound Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
PubChem CID69288438
Molecular FormulaC21H32O5S
Molecular Weight396.55 g/mol
Exact Mass396.20
IUPAC Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H28O3S.C3H4O2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-2-3(4)5/h9-10,13,15H,3-8,11-12,14H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyJMNLHBKYYLEYRX-UHFFFAOYSA-N
XLogP4.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2S)-2-[(R)-octylsulfinyl]propyl]-1,3-benzodioxole
CID 76972115
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
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
CID 67858847
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67281181
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane
CID 173480293
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;piperidine
CID 22935367
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
CID 67943301
2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66586574
2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66608230
diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 87091123

Frequently Asked Questions

What is the IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid?
The IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid (CID 69288438) is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid.
What is the SMILES notation for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid?
The canonical SMILES for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid is C=CC(=O)O.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid?
The InChIKey is JMNLHBKYYLEYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S.C3H4O2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-2-3(4)5/h9-10,13,15H,3-8,11-12,14H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid?
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid has a molecular weight of 396.55 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid is sourced from PubChem (CID 69288438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).