zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate)

C12H20N2O4S4Zn — CID 134122883

IUPACzinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate)
SMILESCC1(NC(=S)[S-])COCOC1.CC1(NC(=S)[S-])COCOC1.[Zn+2]
InChIInChI=1S/2C6H11NO2S2.Zn/c2*1-6(7-5(10)11)2-8-4-9-3-6;/h2*2-4H2,1H3,(H2,7,10,11);/q;;+2/p-2
InChIKeyNDPMEZOYQUOSHU-UHFFFAOYSA-L
MW449.96 g/mol
LogP0.34
Rot. Bonds2

About zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate)

zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate) (PubChem CID 134122883) has the molecular formula C12H20N2O4S4Zn and a molecular weight of 449.96 g/mol. Its IUPAC name is zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate)
PubChem CID134122883
Molecular FormulaC12H20N2O4S4Zn
Molecular Weight449.96 g/mol
Exact Mass447.96
IUPAC Namezinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate)
SMILESCC1(NC(=S)[S-])COCOC1.CC1(NC(=S)[S-])COCOC1.[Zn+2]
InChIInChI=1S/2C6H11NO2S2.Zn/c2*1-6(7-5(10)11)2-8-4-9-3-6;/h2*2-4H2,1H3,(H2,7,10,11);/q;;+2/p-2
InChIKeyNDPMEZOYQUOSHU-UHFFFAOYSA-L
XLogP0.34
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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2-[5-(2-hydroxyethyl)-1,3-dioxan-5-yl]ethanol
CID 126509303
N-(3-methyloxetan-3-yl)thiophene-3-carboxamide
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(3-methyloxan-3-yl)urea
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Frequently Asked Questions

What is the IUPAC name of zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate)?
The IUPAC name of zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate) (CID 134122883) is zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate).
What is the SMILES notation for zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate)?
The canonical SMILES for zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate) is CC1(NC(=S)[S-])COCOC1.CC1(NC(=S)[S-])COCOC1.[Zn+2].
What is the InChIKey of zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate)?
The InChIKey is NDPMEZOYQUOSHU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H11NO2S2.Zn/c2*1-6(7-5(10)11)2-8-4-9-3-6;/h2*2-4H2,1H3,(H2,7,10,11);/q;;+2/p-2.
What are the key properties of zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate)?
zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate) has a molecular weight of 449.96 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-(5-methyl-1,3-dioxan-5-yl)carbamodithioate) is sourced from PubChem (CID 134122883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).