sodium ethane-1,2-dithiol

C2H6NaS2+ — CID 54604412

IUPACsodium ethane-1,2-dithiol
SMILESSCCS.[Na+]
InChIInChI=1S/C2H6S2.Na/c3-1-2-4;/h3-4H,1-2H2;/q;+1
InChIKeyBQOMYLVQRBFGCY-UHFFFAOYSA-N
MW117.19 g/mol
LogP-2.15
Rot. Bonds1

About sodium ethane-1,2-dithiol

sodium ethane-1,2-dithiol (PubChem CID 54604412) has the molecular formula C2H6NaS2+ and a molecular weight of 117.19 g/mol. Its IUPAC name is sodium ethane-1,2-dithiol.

Molecular Properties

Compound Namesodium ethane-1,2-dithiol
PubChem CID54604412
Molecular FormulaC2H6NaS2+
Molecular Weight117.19 g/mol
Exact Mass116.98
IUPAC Namesodium ethane-1,2-dithiol
SMILESSCCS.[Na+]
InChIInChI=1S/C2H6S2.Na/c3-1-2-4;/h3-4H,1-2H2;/q;+1
InChIKeyBQOMYLVQRBFGCY-UHFFFAOYSA-N
XLogP-2.15
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.19
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium ethane-1,2-dithiol?
The IUPAC name of sodium ethane-1,2-dithiol (CID 54604412) is sodium ethane-1,2-dithiol.
What is the SMILES notation for sodium ethane-1,2-dithiol?
The canonical SMILES for sodium ethane-1,2-dithiol is SCCS.[Na+].
What is the InChIKey of sodium ethane-1,2-dithiol?
The InChIKey is BQOMYLVQRBFGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6S2.Na/c3-1-2-4;/h3-4H,1-2H2;/q;+1.
What are the key properties of sodium ethane-1,2-dithiol?
sodium ethane-1,2-dithiol has a molecular weight of 117.19 g/mol, XLogP of -2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethane-1,2-dithiol is sourced from PubChem (CID 54604412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).