sodium 2-hydroxyethylsulfanylmethanedithioate

C3H5NaOS3 — CID 23693773

IUPACsodium 2-hydroxyethylsulfanylmethanedithioate
SMILESOCCSC(=S)[S-].[Na+]
InChIInChI=1S/C3H6OS3.Na/c4-1-2-7-3(5)6;/h4H,1-2H2,(H,5,6);/q;+1/p-1
InChIKeyRTRITVCTUGDQPT-UHFFFAOYSA-M
MW176.26 g/mol
LogP-2.45
Rot. Bonds2

About sodium 2-hydroxyethylsulfanylmethanedithioate

sodium 2-hydroxyethylsulfanylmethanedithioate (PubChem CID 23693773) has the molecular formula C3H5NaOS3 and a molecular weight of 176.26 g/mol. Its IUPAC name is sodium 2-hydroxyethylsulfanylmethanedithioate.

Molecular Properties

Compound Namesodium 2-hydroxyethylsulfanylmethanedithioate
PubChem CID23693773
Molecular FormulaC3H5NaOS3
Molecular Weight176.26 g/mol
Exact Mass175.94
IUPAC Namesodium 2-hydroxyethylsulfanylmethanedithioate
SMILESOCCSC(=S)[S-].[Na+]
InChIInChI=1S/C3H6OS3.Na/c4-1-2-7-3(5)6;/h4H,1-2H2,(H,5,6);/q;+1/p-1
InChIKeyRTRITVCTUGDQPT-UHFFFAOYSA-M
XLogP-2.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 5-2.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxyethylsulfanylmethanedithioate?
The IUPAC name of sodium 2-hydroxyethylsulfanylmethanedithioate (CID 23693773) is sodium 2-hydroxyethylsulfanylmethanedithioate.
What is the SMILES notation for sodium 2-hydroxyethylsulfanylmethanedithioate?
The canonical SMILES for sodium 2-hydroxyethylsulfanylmethanedithioate is OCCSC(=S)[S-].[Na+].
What is the InChIKey of sodium 2-hydroxyethylsulfanylmethanedithioate?
The InChIKey is RTRITVCTUGDQPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6OS3.Na/c4-1-2-7-3(5)6;/h4H,1-2H2,(H,5,6);/q;+1/p-1.
What are the key properties of sodium 2-hydroxyethylsulfanylmethanedithioate?
sodium 2-hydroxyethylsulfanylmethanedithioate has a molecular weight of 176.26 g/mol, XLogP of -2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxyethylsulfanylmethanedithioate is sourced from PubChem (CID 23693773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).