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

C20H34O4S — CID 66735011

IUPACethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CCO
InChIInChI=1S/C18H28O3S.C2H6O/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/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3H,2H2,1H3
InChIKeyVQJXWZCUJNHOOO-UHFFFAOYSA-N
MW370.56 g/mol
LogP4.45
Rot. Bonds10

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

ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (PubChem CID 66735011) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

Molecular Properties

Compound Nameethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
PubChem CID66735011
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Nameethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CCO
InChIInChI=1S/C18H28O3S.C2H6O/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/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3H,2H2,1H3
InChIKeyVQJXWZCUJNHOOO-UHFFFAOYSA-N
XLogP4.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
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
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;piperidine
CID 22935367
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane
CID 173480293
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
CID 67858847
diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 87091123
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67281181
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
CID 67943301
1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67687436
2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66586574

Frequently Asked Questions

What is the IUPAC name of ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The IUPAC name of ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (CID 66735011) is ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.
What is the SMILES notation for ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The canonical SMILES for ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CCO.
What is the InChIKey of ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The InChIKey is VQJXWZCUJNHOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S.C2H6O/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/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole has a molecular weight of 370.56 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 66735011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).