cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate)

C16H28CdN2O8S6 — CID 21206191

IUPACcadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate)
SMILESO=S1(=O)CCC(N(CC(O)CO)C(=S)[S-])C1.O=S1(=O)CCC(N(CC(O)CO)C(=S)[S-])C1.[Cd+2]
InChIInChI=1S/2C8H15NO4S3.Cd/c2*10-4-7(11)3-9(8(14)15)6-1-2-16(12,13)5-6;/h2*6-7,10-11H,1-5H2,(H,14,15);/q;;+2/p-2
InChIKeyCKVGTVOEIQZTFD-UHFFFAOYSA-L
MW681.22 g/mol
LogP-2.68
Rot. Bonds8

About cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate)

cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate) (PubChem CID 21206191) has the molecular formula C16H28CdN2O8S6 and a molecular weight of 681.22 g/mol. Its IUPAC name is cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate).

Molecular Properties

Compound Namecadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate)
PubChem CID21206191
Molecular FormulaC16H28CdN2O8S6
Molecular Weight681.22 g/mol
Exact Mass681.92
IUPAC Namecadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate)
SMILESO=S1(=O)CCC(N(CC(O)CO)C(=S)[S-])C1.O=S1(=O)CCC(N(CC(O)CO)C(=S)[S-])C1.[Cd+2]
InChIInChI=1S/2C8H15NO4S3.Cd/c2*10-4-7(11)3-9(8(14)15)6-1-2-16(12,13)5-6;/h2*6-7,10-11H,1-5H2,(H,14,15);/q;;+2/p-2
InChIKeyCKVGTVOEIQZTFD-UHFFFAOYSA-L
XLogP-2.68
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.22
LogP ≤ 5-2.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
CID 18876358
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
2-[2,3-dihydroxypropyl-(1,1-dioxothiolan-3-yl)amino]-N-phenylacetamide
CID 164663520
3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
CID 3656595
(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol
CID 61150575
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392466
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8683147
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 8683130
3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea
CID 18801591

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate)?
The IUPAC name of cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate) (CID 21206191) is cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate).
What is the SMILES notation for cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate)?
The canonical SMILES for cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate) is O=S1(=O)CCC(N(CC(O)CO)C(=S)[S-])C1.O=S1(=O)CCC(N(CC(O)CO)C(=S)[S-])C1.[Cd+2].
What is the InChIKey of cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate)?
The InChIKey is CKVGTVOEIQZTFD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H15NO4S3.Cd/c2*10-4-7(11)3-9(8(14)15)6-1-2-16(12,13)5-6;/h2*6-7,10-11H,1-5H2,(H,14,15);/q;;+2/p-2.
What are the key properties of cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate)?
cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate) has a molecular weight of 681.22 g/mol, XLogP of -2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate) is sourced from PubChem (CID 21206191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).