5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride

C20H28Cl2O5S — CID 87207427

IUPAC5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.O=C(Cl)C(=O)Cl
InChIInChI=1S/C18H28O3S.C2Cl2O2/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(5)2(4)6/h9-10,13,15H,3-8,11-12,14H2,1-2H3;
InChIKeyFVSOKDFIPCEIPM-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.97
Rot. Bonds11

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

5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride (PubChem CID 87207427) has the molecular formula C20H28Cl2O5S and a molecular weight of 451.41 g/mol. Its IUPAC name is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride.

Molecular Properties

Compound Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride
PubChem CID87207427
Molecular FormulaC20H28Cl2O5S
Molecular Weight451.41 g/mol
Exact Mass450.10
IUPAC Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.O=C(Cl)C(=O)Cl
InChIInChI=1S/C18H28O3S.C2Cl2O2/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(5)2(4)6/h9-10,13,15H,3-8,11-12,14H2,1-2H3;
InChIKeyFVSOKDFIPCEIPM-UHFFFAOYSA-N
XLogP4.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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;prop-2-enoic acid
CID 69288438
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
1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67687436
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;oxalyl dichloride?
The IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride (CID 87207427) is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride.
What is the SMILES notation for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride?
The canonical SMILES for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.O=C(Cl)C(=O)Cl.
What is the InChIKey of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride?
The InChIKey is FVSOKDFIPCEIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S.C2Cl2O2/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(5)2(4)6/h9-10,13,15H,3-8,11-12,14H2,1-2H3;.
What are the key properties of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride?
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride has a molecular weight of 451.41 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride is sourced from PubChem (CID 87207427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).