bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate

C9H21BiN2O2S2 — CID 174731342

IUPACbismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCNC1.NC(=S)S.[BiH3]
InChIInChI=1S/C8H15NO2.CH3NS2.Bi.3H/c1-2-11-8(10)7-4-3-5-9-6-7;2-1(3)4;;;;/h7,9H,2-6H2,1H3;(H3,2,3,4);;;;
InChIKeyURBIQGQWABEZHO-UHFFFAOYSA-N
MW462.39 g/mol
LogP-0.47
Rot. Bonds2

About bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate

bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate (PubChem CID 174731342) has the molecular formula C9H21BiN2O2S2 and a molecular weight of 462.39 g/mol. Its IUPAC name is bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate.

Molecular Properties

Compound Namebismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate
PubChem CID174731342
Molecular FormulaC9H21BiN2O2S2
Molecular Weight462.39 g/mol
Exact Mass462.08
IUPAC Namebismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCNC1.NC(=S)S.[BiH3]
InChIInChI=1S/C8H15NO2.CH3NS2.Bi.3H/c1-2-11-8(10)7-4-3-5-9-6-7;2-1(3)4;;;;/h7,9H,2-6H2,1H3;(H3,2,3,4);;;;
InChIKeyURBIQGQWABEZHO-UHFFFAOYSA-N
XLogP-0.47
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl piperidine-3-carboxylate;tetrahydrochloride
CID 141165575
ethane;ethyl (3R)-piperidine-3-carboxylate;(3R)-piperidine-3-carboxylic acid
CID 141098708
(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (3R)-piperidine-3-carboxylate
CID 14183616
ethyl (3R)-pyrrolidine-3-carboxylate
CID 53488454
heptyl piperidine-3-carboxylate
CID 13360541
3,3-dimethylbutyl (3R)-piperidine-3-carboxylate
CID 81119867
2-cyclopropylethyl (3R)-piperidine-3-carboxylate
CID 106202694
2-[2-(2-methoxyethoxy)ethoxy]ethyl piperidine-3-carboxylate
CID 104563241
1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate
CID 158843375
ethyl 1-[(3R)-piperidine-3-carbonyl]piperidine-2-carboxylate
CID 81128745
ethyl 3-aminoazepane-4-carboxylate
CID 155145528
methyl (3S)-piperidine-3-carboxylate;hydrochloride
CID 57345867

Frequently Asked Questions

What is the IUPAC name of bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate?
The IUPAC name of bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate (CID 174731342) is bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate.
What is the SMILES notation for bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate?
The canonical SMILES for bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate is CCOC(=O)C1CCCNC1.NC(=S)S.[BiH3].
What is the InChIKey of bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate?
The InChIKey is URBIQGQWABEZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.CH3NS2.Bi.3H/c1-2-11-8(10)7-4-3-5-9-6-7;2-1(3)4;;;;/h7,9H,2-6H2,1H3;(H3,2,3,4);;;;.
What are the key properties of bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate?
bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate has a molecular weight of 462.39 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bismuthane;carbamodithioic acid;ethyl piperidine-3-carboxylate is sourced from PubChem (CID 174731342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).