calcium;methanethiolate;prop-1-en-2-ylazanide

C4H9CaNS — CID 143330368

IUPACcalcium;methanethiolate;prop-1-en-2-ylazanide
SMILESC=C(C)[NH-].C[S-].[Ca+2]
InChIInChI=1S/C3H6N.CH4S.Ca/c1-3(2)4;1-2;/h4H,1H2,2H3;2H,1H3;/q-1;;+2/p-1
InChIKeyRBYJMNJMMYTHBD-UHFFFAOYSA-M
MW143.27 g/mol
LogP1.35
Rot. Bonds

About calcium;methanethiolate;prop-1-en-2-ylazanide

calcium;methanethiolate;prop-1-en-2-ylazanide (PubChem CID 143330368) has the molecular formula C4H9CaNS and a molecular weight of 143.27 g/mol. Its IUPAC name is calcium;methanethiolate;prop-1-en-2-ylazanide.

Molecular Properties

Compound Namecalcium;methanethiolate;prop-1-en-2-ylazanide
PubChem CID143330368
Molecular FormulaC4H9CaNS
Molecular Weight143.27 g/mol
Exact Mass143.01
IUPAC Namecalcium;methanethiolate;prop-1-en-2-ylazanide
SMILESC=C(C)[NH-].C[S-].[Ca+2]
InChIInChI=1S/C3H6N.CH4S.Ca/c1-3(2)4;1-2;/h4H,1H2,2H3;2H,1H3;/q-1;;+2/p-1
InChIKeyRBYJMNJMMYTHBD-UHFFFAOYSA-M
XLogP1.35
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.27
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;methanethiolate;prop-1-en-2-ylazanide?
The IUPAC name of calcium;methanethiolate;prop-1-en-2-ylazanide (CID 143330368) is calcium;methanethiolate;prop-1-en-2-ylazanide.
What is the SMILES notation for calcium;methanethiolate;prop-1-en-2-ylazanide?
The canonical SMILES for calcium;methanethiolate;prop-1-en-2-ylazanide is C=C(C)[NH-].C[S-].[Ca+2].
What is the InChIKey of calcium;methanethiolate;prop-1-en-2-ylazanide?
The InChIKey is RBYJMNJMMYTHBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6N.CH4S.Ca/c1-3(2)4;1-2;/h4H,1H2,2H3;2H,1H3;/q-1;;+2/p-1.
What are the key properties of calcium;methanethiolate;prop-1-en-2-ylazanide?
calcium;methanethiolate;prop-1-en-2-ylazanide has a molecular weight of 143.27 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;methanethiolate;prop-1-en-2-ylazanide is sourced from PubChem (CID 143330368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).