3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one

C13H13F3N2O3S — CID 157041685

IUPAC3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
SMILESCO[C@@H]1CCOC[C@@H]1n1cc(C(F)(F)F)cc(N=C=S)c1=O
InChIInChI=1S/C13H13F3N2O3S/c1-20-11-2-3-21-6-10(11)18-5-8(13(14,15)16)4-9(12(18)19)17-7-22/h4-5,10-11H,2-3,6H2,1H3/t10-,11+/m0/s1
InChIKeyNLSLQOSOCRBZKH-WDEREUQCSA-N
MW334.32 g/mol
LogP2.58
Rot. Bonds3

About 3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one

3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157041685) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID157041685
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
SMILESCO[C@@H]1CCOC[C@@H]1n1cc(C(F)(F)F)cc(N=C=S)c1=O
InChIInChI=1S/C13H13F3N2O3S/c1-20-11-2-3-21-6-10(11)18-5-8(13(14,15)16)4-9(12(18)19)17-7-22/h4-5,10-11H,2-3,6H2,1H3/t10-,11+/m0/s1
InChIKeyNLSLQOSOCRBZKH-WDEREUQCSA-N
XLogP2.58
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one (CID 157041685) is 3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one is CO[C@@H]1CCOC[C@@H]1n1cc(C(F)(F)F)cc(N=C=S)c1=O.
What is the InChIKey of 3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is NLSLQOSOCRBZKH-WDEREUQCSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-20-11-2-3-21-6-10(11)18-5-8(13(14,15)16)4-9(12(18)19)17-7-22/h4-5,10-11H,2-3,6H2,1H3/t10-,11+/m0/s1.
What are the key properties of 3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?
3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 334.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157041685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).