ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate

C14H19NO4S — CID 101159130

IUPACethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate
SMILESCCCSC(CC(=O)OCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4S/c1-3-9-20-13(10-14(16)19-4-2)11-7-5-6-8-12(11)15(17)18/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyXTJHDHONWFXSCE-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.73
Rot. Bonds8

About ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate

ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate (PubChem CID 101159130) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate
PubChem CID101159130
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate
SMILESCCCSC(CC(=O)OCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4S/c1-3-9-20-13(10-14(16)19-4-2)11-7-5-6-8-12(11)15(17)18/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyXTJHDHONWFXSCE-UHFFFAOYSA-N
XLogP3.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.73
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'}

Analyze ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2-(2-nitrobenzyl)malonate
CID 309274
Ethyl 3-(o-nitrophenyl)pyruvate
CID 69915
3-(2-Nitrophenyl)propionic acid
CID 74818
Dimethyl 2-(2-Nitrobenzyl)Malonate
CID 71451158
Ethyl 3-(4-nitrophenyl)propanoate
CID 11550335
Tert-butyl 3-(2-nitrophenyl)propanoate
CID 155821335
Methyl 3-(2-nitrophenyl)propanoate
CID 11298744
Ethyl (3-nitrophenyl)acetate
CID 14997011
Methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate
CID 25171088
Ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-2-propylsulfanylpropanoate
CID 12139063
Ethyl 3-fluoro-3-(2-nitrophenyl)propanoate
CID 12566398
Methyl 3-(2-nitrophenyl)-2-oxopropanoate
CID 3018840

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate?
The IUPAC name of ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate (CID 101159130) is ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate?
The canonical SMILES for ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate is CCCSC(CC(=O)OCC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate?
The InChIKey is XTJHDHONWFXSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-9-20-13(10-14(16)19-4-2)11-7-5-6-8-12(11)15(17)18/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate?
ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate has a molecular weight of 297.38 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-nitrophenyl)-3-propylsulfanylpropanoate is sourced from PubChem (CID 101159130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).