5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one

C14H16N2O2S — CID 166833940

IUPAC5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C2CC2)cn1CC1CCOC1
InChIInChI=1S/C14H16N2O2S/c17-14-13(15-9-19)5-12(11-1-2-11)7-16(14)6-10-3-4-18-8-10/h5,7,10-11H,1-4,6,8H2
InChIKeyREANHNQONBAOHJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.50
Rot. Bonds4

About 5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one

5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one (PubChem CID 166833940) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one
PubChem CID166833940
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C2CC2)cn1CC1CCOC1
InChIInChI=1S/C14H16N2O2S/c17-14-13(15-9-19)5-12(11-1-2-11)7-16(14)6-10-3-4-18-8-10/h5,7,10-11H,1-4,6,8H2
InChIKeyREANHNQONBAOHJ-UHFFFAOYSA-N
XLogP2.50
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one?
The IUPAC name of 5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one (CID 166833940) is 5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one.
What is the SMILES notation for 5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one?
The canonical SMILES for 5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one is O=c1c(N=C=S)cc(C2CC2)cn1CC1CCOC1.
What is the InChIKey of 5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one?
The InChIKey is REANHNQONBAOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14-13(15-9-19)5-12(11-1-2-11)7-16(14)6-10-3-4-18-8-10/h5,7,10-11H,1-4,6,8H2.
What are the key properties of 5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one?
5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one has a molecular weight of 276.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-isothiocyanato-1-(oxolan-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 166833940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).