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

C23H39NO3S3 — CID 87091123

IUPACdiethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CCN(CC)C(=S)S
InChIInChI=1S/C18H28O3S.C5H11NS2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-3-6(4-2)5(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3-4H2,1-2H3,(H,7,8)
InChIKeyHKVFDNHLQMBVJU-UHFFFAOYSA-N
MW473.77 g/mol
LogP6.00
Rot. Bonds12

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

diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (PubChem CID 87091123) has the molecular formula C23H39NO3S3 and a molecular weight of 473.77 g/mol. Its IUPAC name is diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

Molecular Properties

Compound Namediethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
PubChem CID87091123
Molecular FormulaC23H39NO3S3
Molecular Weight473.77 g/mol
Exact Mass473.21
IUPAC Namediethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CCN(CC)C(=S)S
InChIInChI=1S/C18H28O3S.C5H11NS2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-3-6(4-2)5(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3-4H2,1-2H3,(H,7,8)
InChIKeyHKVFDNHLQMBVJU-UHFFFAOYSA-N
XLogP6.00
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.77
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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
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
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 diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The IUPAC name of diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (CID 87091123) is diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.
What is the SMILES notation for diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The canonical SMILES for diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CCN(CC)C(=S)S.
What is the InChIKey of diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The InChIKey is HKVFDNHLQMBVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S.C5H11NS2/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-3-6(4-2)5(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3-4H2,1-2H3,(H,7,8).
What are the key properties of diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole has a molecular weight of 473.77 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 87091123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).