calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)

C20H36CaN2O4S6 — CID 24940465

IUPACcalcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)
SMILESCCCCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.CCCCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.[Ca+2]
InChIInChI=1S/2C10H19NO2S3.Ca/c2*1-3-4-6-11(9(14)15)10(2)5-7-16(12,13)8-10;/h2*3-8H2,1-2H3,(H,14,15);/q;;+2/p-2
InChIKeyFGAODJQHBYRLEN-UHFFFAOYSA-L
MW601.00 g/mol
LogP2.61
Rot. Bonds8

About calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)

calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate) (PubChem CID 24940465) has the molecular formula C20H36CaN2O4S6 and a molecular weight of 601.00 g/mol. Its IUPAC name is calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate).

Molecular Properties

Compound Namecalcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)
PubChem CID24940465
Molecular FormulaC20H36CaN2O4S6
Molecular Weight601.00 g/mol
Exact Mass600.06
IUPAC Namecalcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)
SMILESCCCCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.CCCCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.[Ca+2]
InChIInChI=1S/2C10H19NO2S3.Ca/c2*1-3-4-6-11(9(14)15)10(2)5-7-16(12,13)8-10;/h2*3-8H2,1-2H3,(H,14,15);/q;;+2/p-2
InChIKeyFGAODJQHBYRLEN-UHFFFAOYSA-L
XLogP2.61
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.00
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)?
The IUPAC name of calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate) (CID 24940465) is calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate).
What is the SMILES notation for calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)?
The canonical SMILES for calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate) is CCCCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.CCCCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.[Ca+2].
What is the InChIKey of calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)?
The InChIKey is FGAODJQHBYRLEN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H19NO2S3.Ca/c2*1-3-4-6-11(9(14)15)10(2)5-7-16(12,13)8-10;/h2*3-8H2,1-2H3,(H,14,15);/q;;+2/p-2.
What are the key properties of calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)?
calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate) has a molecular weight of 601.00 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate) is sourced from PubChem (CID 24940465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).