sodium pentoxymethanedithioate

C6H11NaOS2 — CID 23679263

IUPACsodium pentoxymethanedithioate
SMILESCCCCCOC(=S)[S-].[Na+]
InChIInChI=1S/C6H12OS2.Na/c1-2-3-4-5-7-6(8)9;/h2-5H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyRFKHZOHSRQNNPW-UHFFFAOYSA-M
MW186.28 g/mol
LogP-0.97
Rot. Bonds4

About sodium pentoxymethanedithioate

sodium pentoxymethanedithioate (PubChem CID 23679263) has the molecular formula C6H11NaOS2 and a molecular weight of 186.28 g/mol. Its IUPAC name is sodium pentoxymethanedithioate.

Molecular Properties

Compound Namesodium pentoxymethanedithioate
PubChem CID23679263
Molecular FormulaC6H11NaOS2
Molecular Weight186.28 g/mol
Exact Mass186.01
IUPAC Namesodium pentoxymethanedithioate
SMILESCCCCCOC(=S)[S-].[Na+]
InChIInChI=1S/C6H12OS2.Na/c1-2-3-4-5-7-6(8)9;/h2-5H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyRFKHZOHSRQNNPW-UHFFFAOYSA-M
XLogP-0.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

nickel(2+);bis(pentoxymethanedithioate)
CID 14619578
bis(butoxymethanedithioate);palladium(2+)
CID 141393221
potassium 2-hexoxyethoxymethanedithioate
CID 141427430
calcium bis(propoxymethanedithioate)
CID 88779396
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
O-tridecyl ethanethioate
CID 140979354
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
O-pentyl 2-iodoethanethioate
CID 151323830
O-dodecyl 2-hydroxypropanethioate
CID 88776030
O-heptadecyl pentanethioate
CID 139806129

Frequently Asked Questions

What is the IUPAC name of sodium pentoxymethanedithioate?
The IUPAC name of sodium pentoxymethanedithioate (CID 23679263) is sodium pentoxymethanedithioate.
What is the SMILES notation for sodium pentoxymethanedithioate?
The canonical SMILES for sodium pentoxymethanedithioate is CCCCCOC(=S)[S-].[Na+].
What is the InChIKey of sodium pentoxymethanedithioate?
The InChIKey is RFKHZOHSRQNNPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12OS2.Na/c1-2-3-4-5-7-6(8)9;/h2-5H2,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium pentoxymethanedithioate?
sodium pentoxymethanedithioate has a molecular weight of 186.28 g/mol, XLogP of -0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pentoxymethanedithioate is sourced from PubChem (CID 23679263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).