calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide

C2H8CaO4PS+ — CID 157223380

IUPACcalcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide
SMILESC[SH+]C.O=[P+]([O-])[O-].[Ca+2].[OH-]
InChIInChI=1S/C2H6S.Ca.HO3P.H2O/c1-3-2;;1-4(2)3;/h1-2H3;;(H,1,2,3);1H2/q;+2;;/p-1
InChIKeyRQTJODMFTWPINV-UHFFFAOYSA-M
MW199.20 g/mol
LogP-2.13
Rot. Bonds

About calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide

calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide (PubChem CID 157223380) has the molecular formula C2H8CaO4PS+ and a molecular weight of 199.20 g/mol. Its IUPAC name is calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide.

Molecular Properties

Compound Namecalcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide
PubChem CID157223380
Molecular FormulaC2H8CaO4PS+
Molecular Weight199.20 g/mol
Exact Mass198.95
IUPAC Namecalcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide
SMILESC[SH+]C.O=[P+]([O-])[O-].[Ca+2].[OH-]
InChIInChI=1S/C2H6S.Ca.HO3P.H2O/c1-3-2;;1-4(2)3;/h1-2H3;;(H,1,2,3);1H2/q;+2;;/p-1
InChIKeyRQTJODMFTWPINV-UHFFFAOYSA-M
XLogP-2.13
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 5-2.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide?
The IUPAC name of calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide (CID 157223380) is calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide.
What is the SMILES notation for calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide?
The canonical SMILES for calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide is C[SH+]C.O=[P+]([O-])[O-].[Ca+2].[OH-].
What is the InChIKey of calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide?
The InChIKey is RQTJODMFTWPINV-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6S.Ca.HO3P.H2O/c1-3-2;;1-4(2)3;/h1-2H3;;(H,1,2,3);1H2/q;+2;;/p-1.
What are the key properties of calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide?
calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide has a molecular weight of 199.20 g/mol, XLogP of -2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dimethylsulfanium;dioxido(oxo)phosphanium;hydroxide is sourced from PubChem (CID 157223380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).