calcium;butoxymethanedithioic acid;hydride

C5H12CaOS2 — CID 173442028

IUPACcalcium;butoxymethanedithioic acid;hydride
SMILESCCCCOC(=S)S.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H10OS2.Ca.2H/c1-2-3-4-6-5(7)8;;;/h2-4H2,1H3,(H,7,8);;;/q;+2;2*-1
InChIKeyQQYVQTIRFSOPOX-UHFFFAOYSA-N
MW192.36 g/mol
LogP1.86
Rot. Bonds3

About calcium;butoxymethanedithioic acid;hydride

calcium;butoxymethanedithioic acid;hydride (PubChem CID 173442028) has the molecular formula C5H12CaOS2 and a molecular weight of 192.36 g/mol. Its IUPAC name is calcium;butoxymethanedithioic acid;hydride.

Molecular Properties

Compound Namecalcium;butoxymethanedithioic acid;hydride
PubChem CID173442028
Molecular FormulaC5H12CaOS2
Molecular Weight192.36 g/mol
Exact Mass192.00
IUPAC Namecalcium;butoxymethanedithioic acid;hydride
SMILESCCCCOC(=S)S.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H10OS2.Ca.2H/c1-2-3-4-6-5(7)8;;;/h2-4H2,1H3,(H,7,8);;;/q;+2;2*-1
InChIKeyQQYVQTIRFSOPOX-UHFFFAOYSA-N
XLogP1.86
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecoxymethanedithioic acid;hydride
CID 173370356
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
CID 87972145
CID 87972145
butoxymethanedithioic acid;propanoic acid
CID 174237104
lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
sodium;ethoxymethanedithioic acid;hydride
CID 173025447
calcium;butyl hydrogen carbonate;hydride
CID 173385932
bis(butoxymethanedithioate);palladium(2+)
CID 141393221
ethoxymethanedithioic acid
CID 8823
CID 54759029
CID 54759029
tetrakis(ethoxymethanedithioic acid);sulfane
CID 173034920

Frequently Asked Questions

What is the IUPAC name of calcium;butoxymethanedithioic acid;hydride?
The IUPAC name of calcium;butoxymethanedithioic acid;hydride (CID 173442028) is calcium;butoxymethanedithioic acid;hydride.
What is the SMILES notation for calcium;butoxymethanedithioic acid;hydride?
The canonical SMILES for calcium;butoxymethanedithioic acid;hydride is CCCCOC(=S)S.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;butoxymethanedithioic acid;hydride?
The InChIKey is QQYVQTIRFSOPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS2.Ca.2H/c1-2-3-4-6-5(7)8;;;/h2-4H2,1H3,(H,7,8);;;/q;+2;2*-1.
What are the key properties of calcium;butoxymethanedithioic acid;hydride?
calcium;butoxymethanedithioic acid;hydride has a molecular weight of 192.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;butoxymethanedithioic acid;hydride is sourced from PubChem (CID 173442028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).