cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium

C8H8F3N3OS2 — CID 87292246

IUPACcyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium
SMILESCC(c1cnc(C(F)(F)F)s1)/S([O-])=[N+](\C)C#N
InChIInChI=1S/C8H8F3N3OS2/c1-5(17(15)14(2)4-12)6-3-13-7(16-6)8(9,10)11/h3,5H,1-2H3
InChIKeyYRASEBKVOVQOCM-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.28
Rot. Bonds2

About cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium

cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium (PubChem CID 87292246) has the molecular formula C8H8F3N3OS2 and a molecular weight of 283.30 g/mol. Its IUPAC name is cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium.

Molecular Properties

Compound Namecyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium
PubChem CID87292246
Molecular FormulaC8H8F3N3OS2
Molecular Weight283.30 g/mol
Exact Mass283.01
IUPAC Namecyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium
SMILESCC(c1cnc(C(F)(F)F)s1)/S([O-])=[N+](\C)C#N
InChIInChI=1S/C8H8F3N3OS2/c1-5(17(15)14(2)4-12)6-3-13-7(16-6)8(9,10)11/h3,5H,1-2H3
InChIKeyYRASEBKVOVQOCM-UHFFFAOYSA-N
XLogP2.28
TPSA62.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium?
The IUPAC name of cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium (CID 87292246) is cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium.
What is the SMILES notation for cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium?
The canonical SMILES for cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium is CC(c1cnc(C(F)(F)F)s1)/S([O-])=[N+](\C)C#N.
What is the InChIKey of cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium?
The InChIKey is YRASEBKVOVQOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3OS2/c1-5(17(15)14(2)4-12)6-3-13-7(16-6)8(9,10)11/h3,5H,1-2H3.
What are the key properties of cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium?
cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium has a molecular weight of 283.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-methyl-[oxido-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]azanium is sourced from PubChem (CID 87292246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).