5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C27H41NO6S2 — CID 70523901

IUPAC5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCCC(=O)O.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.O=C1C[C@H]2SCC=CN12
InChIInChI=1S/C18H28O3S.C6H7NOS.C3H6O2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;8-5-4-6-7(5)2-1-3-9-6;1-2-3(4)5/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-2,6H,3-4H2;2H2,1H3,(H,4,5)/t;6-;/m.1./s1
InChIKeyGELSLQZAFVFWBU-KDKNQRMFSA-N
MW539.76 g/mol
LogP5.74
Rot. Bonds11

About 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 70523901) has the molecular formula C27H41NO6S2 and a molecular weight of 539.76 g/mol. Its IUPAC name is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID70523901
Molecular FormulaC27H41NO6S2
Molecular Weight539.76 g/mol
Exact Mass539.24
IUPAC Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCCC(=O)O.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.O=C1C[C@H]2SCC=CN12
InChIInChI=1S/C18H28O3S.C6H7NOS.C3H6O2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;8-5-4-6-7(5)2-1-3-9-6;1-2-3(4)5/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-2,6H,3-4H2;2H2,1H3,(H,4,5)/t;6-;/m.1./s1
InChIKeyGELSLQZAFVFWBU-KDKNQRMFSA-N
XLogP5.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

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Launch Full Analysis

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
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
CID 69288438
2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66608230
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 70523901) is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is CCC(=O)O.CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.O=C1C[C@H]2SCC=CN12.
What is the InChIKey of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is GELSLQZAFVFWBU-KDKNQRMFSA-N. The full InChI is InChI=1S/C18H28O3S.C6H7NOS.C3H6O2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;8-5-4-6-7(5)2-1-3-9-6;1-2-3(4)5/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-2,6H,3-4H2;2H2,1H3,(H,4,5)/t;6-;/m.1./s1.
What are the key properties of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 539.76 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 70523901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).