ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate

C15H18F3NO4S — CID 101361721

IUPACethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate
SMILESCCCSC(CC(=O)OCC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18F3NO4S/c1-3-7-24-13(9-14(20)23-4-2)11-6-5-10(15(16,17)18)8-12(11)19(21)22/h5-6,8,13H,3-4,7,9H2,1-2H3
InChIKeyCSLXFGPBNDPRLH-UHFFFAOYSA-N
MW365.37 g/mol
LogP4.75
Rot. Bonds8

About ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate

ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate (PubChem CID 101361721) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate
PubChem CID101361721
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Nameethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate
SMILESCCCSC(CC(=O)OCC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18F3NO4S/c1-3-7-24-13(9-14(20)23-4-2)11-6-5-10(15(16,17)18)8-12(11)19(21)22/h5-6,8,13H,3-4,7,9H2,1-2H3
InChIKeyCSLXFGPBNDPRLH-UHFFFAOYSA-N
XLogP4.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-2-propylsulfanylpropanoate
CID 12139063
Ethyl 3-fluoro-3-(2-nitrophenyl)propanoate
CID 12566398
S-ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]ethanethioate
CID 20133436
Ethyl 2-nitro-4-(trifluoromethyl)phenylacetate
CID 20133443
Ethyl 3-(2-fluoro-6-nitrophenyl)propanoate
CID 22736939
Ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate
CID 53419335
ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate
CID 58336223
Ethyl 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propanoate
CID 60066032
Methyl 1-(3-nitro-4-(trifluoromethyl)phenyl)cyclopropanecarboxylate
CID 67282277
Methyl 2-(3-nitro-4-(trifluoromethyl)phenyl)acetate
CID 71627082
Ethyl [2-nitro-4-(trifluoromethyl)benzyl]-aminoacetate
CID 86589880
Ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate
CID 90052092

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate?
The IUPAC name of ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate (CID 101361721) is ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate?
The canonical SMILES for ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate is CCCSC(CC(=O)OCC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate?
The InChIKey is CSLXFGPBNDPRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-3-7-24-13(9-14(20)23-4-2)11-6-5-10(15(16,17)18)8-12(11)19(21)22/h5-6,8,13H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate?
ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate has a molecular weight of 365.37 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate is sourced from PubChem (CID 101361721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).