calcium bis(propoxymethanedithioate)

C8H14CaO2S4 — CID 88779396

IUPACcalcium bis(propoxymethanedithioate)
SMILESCCCOC(=S)[S-].CCCOC(=S)[S-].[Ca+2]
InChIInChI=1S/2C4H8OS2.Ca/c2*1-2-3-5-4(6)7;/h2*2-3H2,1H3,(H,6,7);/q;;+2/p-2
InChIKeyVUUDLDNHJAMKKX-UHFFFAOYSA-L
MW310.54 g/mol
LogP2.11
Rot. Bonds4

About calcium bis(propoxymethanedithioate)

calcium bis(propoxymethanedithioate) (PubChem CID 88779396) has the molecular formula C8H14CaO2S4 and a molecular weight of 310.54 g/mol. Its IUPAC name is calcium bis(propoxymethanedithioate).

Molecular Properties

Compound Namecalcium bis(propoxymethanedithioate)
PubChem CID88779396
Molecular FormulaC8H14CaO2S4
Molecular Weight310.54 g/mol
Exact Mass309.95
IUPAC Namecalcium bis(propoxymethanedithioate)
SMILESCCCOC(=S)[S-].CCCOC(=S)[S-].[Ca+2]
InChIInChI=1S/2C4H8OS2.Ca/c2*1-2-3-5-4(6)7;/h2*2-3H2,1H3,(H,6,7);/q;;+2/p-2
InChIKeyVUUDLDNHJAMKKX-UHFFFAOYSA-L
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.54
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium bis(propoxymethanedithioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(butoxymethanedithioate);palladium(2+)
CID 141393221
sodium pentoxymethanedithioate
CID 23679263
nickel(2+);bis(pentoxymethanedithioate)
CID 14619578
lithium ethoxymethanedithioate
CID 23681493
bis(ethoxymethanedithioate);palladium(2+)
CID 15779435
chromium(3+);tris(ethoxymethanedithioate)
CID 18626808
tris(ethoxymethanedithioate);nickel(3+)
CID 135393664
bis(ethoxymethanedithioate);platinum-191(2+)
CID 10048477
copper bis(ethoxymethanedithioate)
CID 13403244
potassium 2-hexoxyethoxymethanedithioate
CID 141427430
O-propyl propanethioate
CID 15820857
copper bis(3-methylbutoxymethanedithioate)
CID 141361736

Frequently Asked Questions

What is the IUPAC name of calcium bis(propoxymethanedithioate)?
The IUPAC name of calcium bis(propoxymethanedithioate) (CID 88779396) is calcium bis(propoxymethanedithioate).
What is the SMILES notation for calcium bis(propoxymethanedithioate)?
The canonical SMILES for calcium bis(propoxymethanedithioate) is CCCOC(=S)[S-].CCCOC(=S)[S-].[Ca+2].
What is the InChIKey of calcium bis(propoxymethanedithioate)?
The InChIKey is VUUDLDNHJAMKKX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H8OS2.Ca/c2*1-2-3-5-4(6)7;/h2*2-3H2,1H3,(H,6,7);/q;;+2/p-2.
What are the key properties of calcium bis(propoxymethanedithioate)?
calcium bis(propoxymethanedithioate) has a molecular weight of 310.54 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(propoxymethanedithioate) is sourced from PubChem (CID 88779396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).