calcium;bis(2-sulfanylacetate);hydrate

C4H8CaO5S2 — CID 139823840

IUPACcalcium;bis(2-sulfanylacetate);hydrate
SMILESO.O=C([O-])CS.O=C([O-])CS.[Ca+2]
InChIInChI=1S/2C2H4O2S.Ca.H2O/c2*3-2(4)1-5;;/h2*5H,1H2,(H,3,4);;1H2/q;;+2;/p-2
InChIKeyGWABFOZZEUIGLG-UHFFFAOYSA-L
MW240.31 g/mol
LogP-3.87
Rot. Bonds2

About calcium;bis(2-sulfanylacetate);hydrate

calcium;bis(2-sulfanylacetate);hydrate (PubChem CID 139823840) has the molecular formula C4H8CaO5S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is calcium;bis(2-sulfanylacetate);hydrate.

Molecular Properties

Compound Namecalcium;bis(2-sulfanylacetate);hydrate
PubChem CID139823840
Molecular FormulaC4H8CaO5S2
Molecular Weight240.31 g/mol
Exact Mass239.94
IUPAC Namecalcium;bis(2-sulfanylacetate);hydrate
SMILESO.O=C([O-])CS.O=C([O-])CS.[Ca+2]
InChIInChI=1S/2C2H4O2S.Ca.H2O/c2*3-2(4)1-5;;/h2*5H,1H2,(H,3,4);;1H2/q;;+2;/p-2
InChIKeyGWABFOZZEUIGLG-UHFFFAOYSA-L
XLogP-3.87
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 5-3.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azanium 2-sulfanylacetate
CID 21534
CID 175203237
CID 175203237
sodium;azane;2-sulfanylacetate;2-sulfanylacetic acid
CID 173410067
calcium;propanoate;trihydrate
CID 158992418
calcium;carbonate;hydrate
CID 23282065
disodium;3,4-diethylhexane-3,4-diol;bis(2-sulfanylacetate)
CID 174650042
propanoate;hydrate
CID 19032208
2-sulfanylacetate;tributylstannanylium
CID 161006550
tricalcium diacetate
CID 19804487
bis(2-hydroxyacetate);titanium(2+);dihydrate
CID 87109792
copper;propanedioate;hydrate
CID 155143676
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-sulfanylacetate);tris(trimethylstannanylium)
CID 163589674

Frequently Asked Questions

What is the IUPAC name of calcium;bis(2-sulfanylacetate);hydrate?
The IUPAC name of calcium;bis(2-sulfanylacetate);hydrate (CID 139823840) is calcium;bis(2-sulfanylacetate);hydrate.
What is the SMILES notation for calcium;bis(2-sulfanylacetate);hydrate?
The canonical SMILES for calcium;bis(2-sulfanylacetate);hydrate is O.O=C([O-])CS.O=C([O-])CS.[Ca+2].
What is the InChIKey of calcium;bis(2-sulfanylacetate);hydrate?
The InChIKey is GWABFOZZEUIGLG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H4O2S.Ca.H2O/c2*3-2(4)1-5;;/h2*5H,1H2,(H,3,4);;1H2/q;;+2;/p-2.
What are the key properties of calcium;bis(2-sulfanylacetate);hydrate?
calcium;bis(2-sulfanylacetate);hydrate has a molecular weight of 240.31 g/mol, XLogP of -3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2-sulfanylacetate);hydrate is sourced from PubChem (CID 139823840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).