sodium 2-methylpropanedithioate

C4H7NaS2 — CID 23662182

IUPACsodium 2-methylpropanedithioate
SMILESCC(C)C(=S)[S-].[Na+]
InChIInChI=1S/C4H8S2.Na/c1-3(2)4(5)6;/h3H,1-2H3,(H,5,6);/q;+1/p-1
InChIKeyPXJMGSPUAAIINE-UHFFFAOYSA-M
MW142.22 g/mol
LogP-1.48
Rot. Bonds1

About sodium 2-methylpropanedithioate

sodium 2-methylpropanedithioate (PubChem CID 23662182) has the molecular formula C4H7NaS2 and a molecular weight of 142.22 g/mol. Its IUPAC name is sodium 2-methylpropanedithioate.

Molecular Properties

Compound Namesodium 2-methylpropanedithioate
PubChem CID23662182
Molecular FormulaC4H7NaS2
Molecular Weight142.22 g/mol
Exact Mass141.99
IUPAC Namesodium 2-methylpropanedithioate
SMILESCC(C)C(=S)[S-].[Na+]
InChIInChI=1S/C4H8S2.Na/c1-3(2)4(5)6;/h3H,1-2H3,(H,5,6);/q;+1/p-1
InChIKeyPXJMGSPUAAIINE-UHFFFAOYSA-M
XLogP-1.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methylpropanedithioate?
The IUPAC name of sodium 2-methylpropanedithioate (CID 23662182) is sodium 2-methylpropanedithioate.
What is the SMILES notation for sodium 2-methylpropanedithioate?
The canonical SMILES for sodium 2-methylpropanedithioate is CC(C)C(=S)[S-].[Na+].
What is the InChIKey of sodium 2-methylpropanedithioate?
The InChIKey is PXJMGSPUAAIINE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8S2.Na/c1-3(2)4(5)6;/h3H,1-2H3,(H,5,6);/q;+1/p-1.
What are the key properties of sodium 2-methylpropanedithioate?
sodium 2-methylpropanedithioate has a molecular weight of 142.22 g/mol, XLogP of -1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylpropanedithioate is sourced from PubChem (CID 23662182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).