2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

C18H13ClF3NOS2 — CID 141002095

IUPAC2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCCS(=S)OC(=C(C#N)c1ccc(Cl)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13ClF3NOS2/c1-2-26(25)24-17(14-5-3-4-6-16(14)18(20,21)22)15(11-23)12-7-9-13(19)10-8-12/h3-10H,2H2,1H3
InChIKeyUVIXUDAFTDUKSL-UHFFFAOYSA-N
MW415.89 g/mol
LogP5.78
Rot. Bonds5

About 2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 141002095) has the molecular formula C18H13ClF3NOS2 and a molecular weight of 415.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID141002095
Molecular FormulaC18H13ClF3NOS2
Molecular Weight415.89 g/mol
Exact Mass415.01
IUPAC Name2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCCS(=S)OC(=C(C#N)c1ccc(Cl)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13ClF3NOS2/c1-2-26(25)24-17(14-5-3-4-6-16(14)18(20,21)22)15(11-23)12-7-9-13(19)10-8-12/h3-10H,2H2,1H3
InChIKeyUVIXUDAFTDUKSL-UHFFFAOYSA-N
XLogP5.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.89
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 141002095) is 2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is CCS(=S)OC(=C(C#N)c1ccc(Cl)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is UVIXUDAFTDUKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NOS2/c1-2-26(25)24-17(14-5-3-4-6-16(14)18(20,21)22)15(11-23)12-7-9-13(19)10-8-12/h3-10H,2H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 415.89 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 141002095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).