4-thiocyanatobut-2-ynyl piperidine-1-carboxylate

C11H14N2O2S — CID 154167114

IUPAC4-thiocyanatobut-2-ynyl piperidine-1-carboxylate
SMILESN#CSCC#CCOC(=O)N1CCCCC1
InChIInChI=1S/C11H14N2O2S/c12-10-16-9-5-4-8-15-11(14)13-6-2-1-3-7-13/h1-3,6-9H2
InChIKeyPBHVWADLYPGDKM-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.83
Rot. Bonds2

About 4-thiocyanatobut-2-ynyl piperidine-1-carboxylate

4-thiocyanatobut-2-ynyl piperidine-1-carboxylate (PubChem CID 154167114) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-thiocyanatobut-2-ynyl piperidine-1-carboxylate.

Molecular Properties

Compound Name4-thiocyanatobut-2-ynyl piperidine-1-carboxylate
PubChem CID154167114
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-thiocyanatobut-2-ynyl piperidine-1-carboxylate
SMILESN#CSCC#CCOC(=O)N1CCCCC1
InChIInChI=1S/C11H14N2O2S/c12-10-16-9-5-4-8-15-11(14)13-6-2-1-3-7-13/h1-3,6-9H2
InChIKeyPBHVWADLYPGDKM-UHFFFAOYSA-N
XLogP1.83
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-thiocyanatobut-2-ynyl piperidine-1-carboxylate?
The IUPAC name of 4-thiocyanatobut-2-ynyl piperidine-1-carboxylate (CID 154167114) is 4-thiocyanatobut-2-ynyl piperidine-1-carboxylate.
What is the SMILES notation for 4-thiocyanatobut-2-ynyl piperidine-1-carboxylate?
The canonical SMILES for 4-thiocyanatobut-2-ynyl piperidine-1-carboxylate is N#CSCC#CCOC(=O)N1CCCCC1.
What is the InChIKey of 4-thiocyanatobut-2-ynyl piperidine-1-carboxylate?
The InChIKey is PBHVWADLYPGDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c12-10-16-9-5-4-8-15-11(14)13-6-2-1-3-7-13/h1-3,6-9H2.
What are the key properties of 4-thiocyanatobut-2-ynyl piperidine-1-carboxylate?
4-thiocyanatobut-2-ynyl piperidine-1-carboxylate has a molecular weight of 238.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiocyanatobut-2-ynyl piperidine-1-carboxylate is sourced from PubChem (CID 154167114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).