[cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile

C9H6F3N3OS2 — CID 141382625

IUPAC[cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile
SMILESCS(C#N)(C#N)C(C=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H6F3N3OS2/c1-18(4-13,5-14)7(3-16)6-2-15-8(17-6)9(10,11)12/h2-3,7H,1H3
InChIKeyKBJMYUZUFHXZQL-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.80
Rot. Bonds3

About [cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile

[cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile (PubChem CID 141382625) has the molecular formula C9H6F3N3OS2 and a molecular weight of 293.30 g/mol. Its IUPAC name is [cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile.

Molecular Properties

Compound Name[cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile
PubChem CID141382625
Molecular FormulaC9H6F3N3OS2
Molecular Weight293.30 g/mol
Exact Mass292.99
IUPAC Name[cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile
SMILESCS(C#N)(C#N)C(C=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H6F3N3OS2/c1-18(4-13,5-14)7(3-16)6-2-15-8(17-6)9(10,11)12/h2-3,7H,1H3
InChIKeyKBJMYUZUFHXZQL-UHFFFAOYSA-N
XLogP2.80
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile?
The IUPAC name of [cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile (CID 141382625) is [cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile.
What is the SMILES notation for [cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile?
The canonical SMILES for [cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile is CS(C#N)(C#N)C(C=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of [cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile?
The InChIKey is KBJMYUZUFHXZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS2/c1-18(4-13,5-14)7(3-16)6-2-15-8(17-6)9(10,11)12/h2-3,7H,1H3.
What are the key properties of [cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile?
[cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile has a molecular weight of 293.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanyl]formonitrile is sourced from PubChem (CID 141382625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).