bis(sulfanyl) butanedioate;gadolinium

C4H6GdO4S2 — CID 88618460

IUPACbis(sulfanyl) butanedioate;gadolinium
SMILESO=C(CCC(=O)OS)OS.[Gd]
InChIInChI=1S/C4H6O4S2.Gd/c5-3(7-9)1-2-4(6)8-10;/h9-10H,1-2H2;
InChIKeySJQLBJRWKIYNMM-UHFFFAOYSA-N
MW339.47 g/mol
LogP0.54
Rot. Bonds3

About bis(sulfanyl) butanedioate;gadolinium

bis(sulfanyl) butanedioate;gadolinium (PubChem CID 88618460) has the molecular formula C4H6GdO4S2 and a molecular weight of 339.47 g/mol. Its IUPAC name is bis(sulfanyl) butanedioate;gadolinium.

Molecular Properties

Compound Namebis(sulfanyl) butanedioate;gadolinium
PubChem CID88618460
Molecular FormulaC4H6GdO4S2
Molecular Weight339.47 g/mol
Exact Mass339.89
IUPAC Namebis(sulfanyl) butanedioate;gadolinium
SMILESO=C(CCC(=O)OS)OS.[Gd]
InChIInChI=1S/C4H6O4S2.Gd/c5-3(7-9)1-2-4(6)8-10;/h9-10H,1-2H2;
InChIKeySJQLBJRWKIYNMM-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-sulfanyloxybutanoic acid
CID 3015495
sulfanyl 2-sulfanylacetate
CID 54111744
sulfanyl heptanoate
CID 57174280
sulfanyl undec-10-enoate
CID 87067735
dimethyltin(2+);sulfanyl 2-hydroxyacetate
CID 19434703
sulfanyl 2-(methylamino)acetate
CID 150047574
sulfanyl 3-methylbutanoate
CID 22000008
sulfanyl 3-oxopent-4-enoate
CID 151406226
sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate
CID 165069050
bis(sulfanyl) oxalate
CID 87196771
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
iodo 2-sulfanylacetate
CID 88672332

Frequently Asked Questions

What is the IUPAC name of bis(sulfanyl) butanedioate;gadolinium?
The IUPAC name of bis(sulfanyl) butanedioate;gadolinium (CID 88618460) is bis(sulfanyl) butanedioate;gadolinium.
What is the SMILES notation for bis(sulfanyl) butanedioate;gadolinium?
The canonical SMILES for bis(sulfanyl) butanedioate;gadolinium is O=C(CCC(=O)OS)OS.[Gd].
What is the InChIKey of bis(sulfanyl) butanedioate;gadolinium?
The InChIKey is SJQLBJRWKIYNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S2.Gd/c5-3(7-9)1-2-4(6)8-10;/h9-10H,1-2H2;.
What are the key properties of bis(sulfanyl) butanedioate;gadolinium?
bis(sulfanyl) butanedioate;gadolinium has a molecular weight of 339.47 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(sulfanyl) butanedioate;gadolinium is sourced from PubChem (CID 88618460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).