calcium;ethanethioic S-acid;hydride;sulfane

C2H8CaOS2 — CID 174895169

IUPACcalcium;ethanethioic S-acid;hydride;sulfane
SMILESCC(=O)S.S.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H4OS.Ca.H2S.2H/c1-2(3)4;;;;/h1H3,(H,3,4);;1H2;;/q;+2;;2*-1
InChIKeyMJXPAYLKKUDPBF-UHFFFAOYSA-N
MW152.30 g/mol
LogP0.42
Rot. Bonds

About calcium;ethanethioic S-acid;hydride;sulfane

calcium;ethanethioic S-acid;hydride;sulfane (PubChem CID 174895169) has the molecular formula C2H8CaOS2 and a molecular weight of 152.30 g/mol. Its IUPAC name is calcium;ethanethioic S-acid;hydride;sulfane.

Molecular Properties

Compound Namecalcium;ethanethioic S-acid;hydride;sulfane
PubChem CID174895169
Molecular FormulaC2H8CaOS2
Molecular Weight152.30 g/mol
Exact Mass151.96
IUPAC Namecalcium;ethanethioic S-acid;hydride;sulfane
SMILESCC(=O)S.S.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H4OS.Ca.H2S.2H/c1-2(3)4;;;;/h1H3,(H,3,4);;1H2;;/q;+2;;2*-1
InChIKeyMJXPAYLKKUDPBF-UHFFFAOYSA-N
XLogP0.42
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of calcium;ethanethioic S-acid;hydride;sulfane?
The IUPAC name of calcium;ethanethioic S-acid;hydride;sulfane (CID 174895169) is calcium;ethanethioic S-acid;hydride;sulfane.
What is the SMILES notation for calcium;ethanethioic S-acid;hydride;sulfane?
The canonical SMILES for calcium;ethanethioic S-acid;hydride;sulfane is CC(=O)S.S.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;ethanethioic S-acid;hydride;sulfane?
The InChIKey is MJXPAYLKKUDPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4OS.Ca.H2S.2H/c1-2(3)4;;;;/h1H3,(H,3,4);;1H2;;/q;+2;;2*-1.
What are the key properties of calcium;ethanethioic S-acid;hydride;sulfane?
calcium;ethanethioic S-acid;hydride;sulfane has a molecular weight of 152.30 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;ethanethioic S-acid;hydride;sulfane is sourced from PubChem (CID 174895169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).