ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane

C10H10F3N3OS — CID 59225759

IUPACethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane
SMILESC#CN=S(C)(=O)C(C)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H10F3N3OS/c1-4-16-18(3,17)7(2)8-5-14-9(15-6-8)10(11,12)13/h1,5-7H,2-3H3
InChIKeyYVKRIVCXEBVQLI-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.24
Rot. Bonds2

About ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane

ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane (PubChem CID 59225759) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane.

Molecular Properties

Compound Nameethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane
PubChem CID59225759
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Nameethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane
SMILESC#CN=S(C)(=O)C(C)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H10F3N3OS/c1-4-16-18(3,17)7(2)8-5-14-9(15-6-8)10(11,12)13/h1,5-7H,2-3H3
InChIKeyYVKRIVCXEBVQLI-UHFFFAOYSA-N
XLogP2.24
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-Difluoropyrimidin-5-yl)ethanesulfinate
CID 57110814
2-Methyl-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
CID 58279849
[Methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-lambda6-sulfanylidene]cyanamide
CID 59225755
[Methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-lambda4-sulfanylidene]cyanamide
CID 59225758
Pyrimidine, 5-[1-(methylthio)ethyl]-2-(trifluoromethyl)-
CID 59225760
2-Methyl-N-{(1Z)-[2-(trifluoromethyl)pyrimidin-5-yl]methylene}propane-2-sulfinamide
CID 66661036
2-Methyl-N-{(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl}propane-2-sulfinamide
CID 66661445
2-methyl-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]propane-2-sulfinamide
CID 66697944
5-(1-Methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
CID 67212781
5-(2-Methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
CID 67212782
5-(1-Methylsulfinylethyl)-2-(trifluoromethyl)pyrimidine
CID 70904995
2-(Trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
CID 86653733

Frequently Asked Questions

What is the IUPAC name of ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane?
The IUPAC name of ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane (CID 59225759) is ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane.
What is the SMILES notation for ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane?
The canonical SMILES for ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane is C#CN=S(C)(=O)C(C)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane?
The InChIKey is YVKRIVCXEBVQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c1-4-16-18(3,17)7(2)8-5-14-9(15-6-8)10(11,12)13/h1,5-7H,2-3H3.
What are the key properties of ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane?
ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane has a molecular weight of 277.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-λ6-sulfane is sourced from PubChem (CID 59225759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).