sodium;dodecoxymethanedithioic acid;hydride

C13H27NaOS2 — CID 173370356

IUPACsodium;dodecoxymethanedithioic acid;hydride
SMILESCCCCCCCCCCCCOC(=S)S.[H-].[Na+]
InChIInChI=1S/C13H26OS2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16;;/h2-12H2,1H3,(H,15,16);;/q;+1;-1
InChIKeyFUZZVTOFPJYJJL-UHFFFAOYSA-N
MW286.48 g/mol
LogP2.26
Rot. Bonds11

About sodium;dodecoxymethanedithioic acid;hydride

sodium;dodecoxymethanedithioic acid;hydride (PubChem CID 173370356) has the molecular formula C13H27NaOS2 and a molecular weight of 286.48 g/mol. Its IUPAC name is sodium;dodecoxymethanedithioic acid;hydride.

Molecular Properties

Compound Namesodium;dodecoxymethanedithioic acid;hydride
PubChem CID173370356
Molecular FormulaC13H27NaOS2
Molecular Weight286.48 g/mol
Exact Mass286.14
IUPAC Namesodium;dodecoxymethanedithioic acid;hydride
SMILESCCCCCCCCCCCCOC(=S)S.[H-].[Na+]
InChIInChI=1S/C13H26OS2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16;;/h2-12H2,1H3,(H,15,16);;/q;+1;-1
InChIKeyFUZZVTOFPJYJJL-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
CID 87972145
CID 87972145
calcium;butoxymethanedithioic acid;hydride
CID 173442028
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
butoxymethanedithioic acid;propanoic acid
CID 174237104
O-tridecyl ethanethioate
CID 140979354
sodium pentoxymethanedithioate
CID 23679263
O-heptadecyl pentanethioate
CID 139806129
O-dodecyl heptanethioate
CID 140990759
O-undecyl N-methylcarbamothioate
CID 3037483

Frequently Asked Questions

What is the IUPAC name of sodium;dodecoxymethanedithioic acid;hydride?
The IUPAC name of sodium;dodecoxymethanedithioic acid;hydride (CID 173370356) is sodium;dodecoxymethanedithioic acid;hydride.
What is the SMILES notation for sodium;dodecoxymethanedithioic acid;hydride?
The canonical SMILES for sodium;dodecoxymethanedithioic acid;hydride is CCCCCCCCCCCCOC(=S)S.[H-].[Na+].
What is the InChIKey of sodium;dodecoxymethanedithioic acid;hydride?
The InChIKey is FUZZVTOFPJYJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16;;/h2-12H2,1H3,(H,15,16);;/q;+1;-1.
What are the key properties of sodium;dodecoxymethanedithioic acid;hydride?
sodium;dodecoxymethanedithioic acid;hydride has a molecular weight of 286.48 g/mol, XLogP of 2.26, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecoxymethanedithioic acid;hydride is sourced from PubChem (CID 173370356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).