calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid

C7H8CaO2S2 — CID 175191559

IUPACcalcium;hydride;(4-hydroxyphenoxy)methanedithioic acid
SMILESOc1ccc(OC(=S)S)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H6O2S2.Ca.2H/c8-5-1-3-6(4-2-5)9-7(10)11;;;/h1-4,8H,(H,10,11);;;/q;+2;2*-1
InChIKeyIOOKDUZOBGQALD-UHFFFAOYSA-N
MW228.35 g/mol
LogP1.83
Rot. Bonds1

About calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid

calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid (PubChem CID 175191559) has the molecular formula C7H8CaO2S2 and a molecular weight of 228.35 g/mol. Its IUPAC name is calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid.

Molecular Properties

Compound Namecalcium;hydride;(4-hydroxyphenoxy)methanedithioic acid
PubChem CID175191559
Molecular FormulaC7H8CaO2S2
Molecular Weight228.35 g/mol
Exact Mass227.96
IUPAC Namecalcium;hydride;(4-hydroxyphenoxy)methanedithioic acid
SMILESOc1ccc(OC(=S)S)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H6O2S2.Ca.2H/c8-5-1-3-6(4-2-5)9-7(10)11;;;/h1-4,8H,(H,10,11);;;/q;+2;2*-1
InChIKeyIOOKDUZOBGQALD-UHFFFAOYSA-N
XLogP1.83
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid?
The IUPAC name of calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid (CID 175191559) is calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid.
What is the SMILES notation for calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid?
The canonical SMILES for calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid is Oc1ccc(OC(=S)S)cc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid?
The InChIKey is IOOKDUZOBGQALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S2.Ca.2H/c8-5-1-3-6(4-2-5)9-7(10)11;;;/h1-4,8H,(H,10,11);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid?
calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid has a molecular weight of 228.35 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;(4-hydroxyphenoxy)methanedithioic acid is sourced from PubChem (CID 175191559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).