dilithium;2-hydroxybutanebis(thioate)

C4H4Li2O3S2 — CID 87503448

IUPACdilithium;2-hydroxybutanebis(thioate)
SMILESO=C([S-])CC(O)C(=O)[S-].[Li+].[Li+]
InChIInChI=1S/C4H6O3S2.2Li/c5-2(4(7)9)1-3(6)8;;/h2,5H,1H2,(H,6,8)(H,7,9);;/q;2*+1/p-2
InChIKeyGTSIEUHQRCRJNU-UHFFFAOYSA-L
MW178.09 g/mol
LogP-7.11
Rot. Bonds3

About dilithium;2-hydroxybutanebis(thioate)

dilithium;2-hydroxybutanebis(thioate) (PubChem CID 87503448) has the molecular formula C4H4Li2O3S2 and a molecular weight of 178.09 g/mol. Its IUPAC name is dilithium;2-hydroxybutanebis(thioate).

Molecular Properties

Compound Namedilithium;2-hydroxybutanebis(thioate)
PubChem CID87503448
Molecular FormulaC4H4Li2O3S2
Molecular Weight178.09 g/mol
Exact Mass177.99
IUPAC Namedilithium;2-hydroxybutanebis(thioate)
SMILESO=C([S-])CC(O)C(=O)[S-].[Li+].[Li+]
InChIInChI=1S/C4H6O3S2.2Li/c5-2(4(7)9)1-3(6)8;;/h2,5H,1H2,(H,6,8)(H,7,9);;/q;2*+1/p-2
InChIKeyGTSIEUHQRCRJNU-UHFFFAOYSA-L
XLogP-7.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.09
LogP ≤ 5-7.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;2-hydroxybutanebis(thioate)?
The IUPAC name of dilithium;2-hydroxybutanebis(thioate) (CID 87503448) is dilithium;2-hydroxybutanebis(thioate).
What is the SMILES notation for dilithium;2-hydroxybutanebis(thioate)?
The canonical SMILES for dilithium;2-hydroxybutanebis(thioate) is O=C([S-])CC(O)C(=O)[S-].[Li+].[Li+].
What is the InChIKey of dilithium;2-hydroxybutanebis(thioate)?
The InChIKey is GTSIEUHQRCRJNU-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O3S2.2Li/c5-2(4(7)9)1-3(6)8;;/h2,5H,1H2,(H,6,8)(H,7,9);;/q;2*+1/p-2.
What are the key properties of dilithium;2-hydroxybutanebis(thioate)?
dilithium;2-hydroxybutanebis(thioate) has a molecular weight of 178.09 g/mol, XLogP of -7.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-hydroxybutanebis(thioate) is sourced from PubChem (CID 87503448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).