O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate

C17H12Cl2F3NO4S — CID 88622484

IUPACO-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1CC(=S)OCCCl
InChIInChI=1S/C17H12Cl2F3NO4S/c18-5-6-26-16(28)8-10-7-12(2-3-14(10)23(24)25)27-15-4-1-11(9-13(15)19)17(20,21)22/h1-4,7,9H,5-6,8H2
InChIKeySLIKZXUBODLKHM-UHFFFAOYSA-N
MW454.25 g/mol
LogP6.18
Rot. Bonds7

About O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate

O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate (PubChem CID 88622484) has the molecular formula C17H12Cl2F3NO4S and a molecular weight of 454.25 g/mol. Its IUPAC name is O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate.

Molecular Properties

Compound NameO-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate
PubChem CID88622484
Molecular FormulaC17H12Cl2F3NO4S
Molecular Weight454.25 g/mol
Exact Mass452.98
IUPAC NameO-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1CC(=S)OCCCl
InChIInChI=1S/C17H12Cl2F3NO4S/c18-5-6-26-16(28)8-10-7-12(2-3-14(10)23(24)25)27-15-4-1-11(9-13(15)19)17(20,21)22/h1-4,7,9H,5-6,8H2
InChIKeySLIKZXUBODLKHM-UHFFFAOYSA-N
XLogP6.18
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.25
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate
CID 54163100
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
CID 13090722
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate
CID 86740181
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
CID 151683093
CID 151683093
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951

Frequently Asked Questions

What is the IUPAC name of O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate?
The IUPAC name of O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate (CID 88622484) is O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate.
What is the SMILES notation for O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate?
The canonical SMILES for O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate is O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1CC(=S)OCCCl.
What is the InChIKey of O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate?
The InChIKey is SLIKZXUBODLKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO4S/c18-5-6-26-16(28)8-10-7-12(2-3-14(10)23(24)25)27-15-4-1-11(9-13(15)19)17(20,21)22/h1-4,7,9H,5-6,8H2.
What are the key properties of O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate?
O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate has a molecular weight of 454.25 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate is sourced from PubChem (CID 88622484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).