ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate

C14H19NO4S — CID 132543955

IUPACethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate
SMILESCCCSC(c1ccccc1)C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C14H19NO4S/c1-3-10-20-13(11-8-6-5-7-9-11)12(15(17)18)14(16)19-4-2/h5-9,12-13H,3-4,10H2,1-2H3
InChIKeyXTCYWHGPTLSJOW-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.08
Rot. Bonds8

About ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate

ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate (PubChem CID 132543955) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate
PubChem CID132543955
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate
SMILESCCCSC(c1ccccc1)C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C14H19NO4S/c1-3-10-20-13(11-8-6-5-7-9-11)12(15(17)18)14(16)19-4-2/h5-9,12-13H,3-4,10H2,1-2H3
InChIKeyXTCYWHGPTLSJOW-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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 2-amino-3-phenyl-3-propylsulfanylpropanoate
CID 132543958
1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
CID 102228882
ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate
CID 102164379
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate
CID 59305888
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
CID 113338798
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate?
The IUPAC name of ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate (CID 132543955) is ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate?
The canonical SMILES for ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate is CCCSC(c1ccccc1)C(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate?
The InChIKey is XTCYWHGPTLSJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-10-20-13(11-8-6-5-7-9-11)12(15(17)18)14(16)19-4-2/h5-9,12-13H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate?
ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate has a molecular weight of 297.38 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate is sourced from PubChem (CID 132543955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).