[2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate

C20H16F3NO2S — CID 139973492

IUPAC[2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate
SMILESCCc1ccc(C(C#N)=C(OC(=O)SC)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO2S/c1-3-13-8-10-14(11-9-13)16(12-24)18(26-19(25)27-2)15-6-4-5-7-17(15)20(21,22)23/h4-11H,3H2,1-2H3
InChIKeyZTJGJHVMXNOXRO-UHFFFAOYSA-N
MW391.41 g/mol
LogP6.16
Rot. Bonds4

About [2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate

[2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate (PubChem CID 139973492) has the molecular formula C20H16F3NO2S and a molecular weight of 391.41 g/mol. Its IUPAC name is [2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate.

Molecular Properties

Compound Name[2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate
PubChem CID139973492
Molecular FormulaC20H16F3NO2S
Molecular Weight391.41 g/mol
Exact Mass391.09
IUPAC Name[2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate
SMILESCCc1ccc(C(C#N)=C(OC(=O)SC)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO2S/c1-3-13-8-10-14(11-9-13)16(12-24)18(26-19(25)27-2)15-6-4-5-7-17(15)20(21,22)23/h4-11H,3H2,1-2H3
InChIKeyZTJGJHVMXNOXRO-UHFFFAOYSA-N
XLogP6.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate
CID 155630954
2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 141002095
1-cyanoethenyl 2-(trifluoromethyl)benzoate
CID 154449158
methyl 2-(trifluoromethyl)benzoate
CID 2775578
[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 71820618
4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723938
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide
CID 59073065
acetyl 2-ethyl-3-(trifluoromethyl)benzoate
CID 151362688
1-pent-1-en-2-yl-2-(trifluoromethyl)benzene
CID 155364675
chloro hypochlorite;copper;2-(trifluoromethyl)benzamide
CID 159662780
2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
CID 91726282

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate?
The IUPAC name of [2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate (CID 139973492) is [2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate.
What is the SMILES notation for [2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate?
The canonical SMILES for [2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate is CCc1ccc(C(C#N)=C(OC(=O)SC)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate?
The InChIKey is ZTJGJHVMXNOXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2S/c1-3-13-8-10-14(11-9-13)16(12-24)18(26-19(25)27-2)15-6-4-5-7-17(15)20(21,22)23/h4-11H,3H2,1-2H3.
What are the key properties of [2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate?
[2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate has a molecular weight of 391.41 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate is sourced from PubChem (CID 139973492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).