ethyl 4-isothiocyanatopiperidine-1-carboxylate

C9H14N2O2S — CID 3018454

IUPACethyl 4-isothiocyanatopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N=C=S)CC1
InChIInChI=1S/C9H14N2O2S/c1-2-13-9(12)11-5-3-8(4-6-11)10-7-14/h8H,2-6H2,1H3
InChIKeyLKKAWMNEPUOSKW-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.71
Rot. Bonds2

About ethyl 4-isothiocyanatopiperidine-1-carboxylate

ethyl 4-isothiocyanatopiperidine-1-carboxylate (PubChem CID 3018454) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is ethyl 4-isothiocyanatopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-isothiocyanatopiperidine-1-carboxylate
PubChem CID3018454
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Nameethyl 4-isothiocyanatopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N=C=S)CC1
InChIInChI=1S/C9H14N2O2S/c1-2-13-9(12)11-5-3-8(4-6-11)10-7-14/h8H,2-6H2,1H3
InChIKeyLKKAWMNEPUOSKW-UHFFFAOYSA-N
XLogP1.71
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-isothiocyanatopiperidine-1-carboxylate
CID 58591952
Ethyl 4-isocyanopiperidine-1-carboxylate
CID 55255300
ethyl hexahydro-4-isothiocyanato-1H-azepine-1-carboxylate
CID 15037324
Methyl 4-isothiocyanato-3-methylpiperidine-1-carboxylate
CID 15718761
Ethyl 2-iodo-4-isothiocyanatopiperidine-1-carboxylate
CID 17929111
methyl (3S,4R)-4-isothiocyanato-3-methylpiperidine-1-carboxylate
CID 54187820
Ethyl 4-(2-sulfanylideneethylideneamino)piperidine-1-carboxylate
CID 57591321
Ethyl 4-isocyanatopiperidine-1-carboxylate
CID 63109941
Methyl cis-4-isothiocyanato-3-methyl-1-piperidinecarboxylate
CID 86744999
Ethyl 4-thionitrosopiperidine-1-carboxylate
CID 89143688
ethyl N-ethyl-N-(1-methylpiperidin-4-yl)carbamate
CID 126549519
Lithium ethoxycarbonyl-(1-methylpiperidin-4-yl)azanide
CID 143011238

Frequently Asked Questions

What is the IUPAC name of ethyl 4-isothiocyanatopiperidine-1-carboxylate?
The IUPAC name of ethyl 4-isothiocyanatopiperidine-1-carboxylate (CID 3018454) is ethyl 4-isothiocyanatopiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-isothiocyanatopiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-isothiocyanatopiperidine-1-carboxylate is CCOC(=O)N1CCC(N=C=S)CC1.
What is the InChIKey of ethyl 4-isothiocyanatopiperidine-1-carboxylate?
The InChIKey is LKKAWMNEPUOSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-13-9(12)11-5-3-8(4-6-11)10-7-14/h8H,2-6H2,1H3.
What are the key properties of ethyl 4-isothiocyanatopiperidine-1-carboxylate?
ethyl 4-isothiocyanatopiperidine-1-carboxylate has a molecular weight of 214.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-isothiocyanatopiperidine-1-carboxylate is sourced from PubChem (CID 3018454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).