2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid

C12H15NO5S — CID 105355052

IUPAC2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
SMILESCCOc1cc(SC(CC)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5S/c1-3-11(12(14)15)19-8-5-6-9(13(16)17)10(7-8)18-4-2/h5-7,11H,3-4H2,1-2H3,(H,14,15)
InChIKeySHIILLUWLXFROK-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.95
Rot. Bonds7

About 2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid

2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid (PubChem CID 105355052) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
PubChem CID105355052
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
SMILESCCOc1cc(SC(CC)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5S/c1-3-11(12(14)15)19-8-5-6-9(13(16)17)10(7-8)18-4-2/h5-7,11H,3-4H2,1-2H3,(H,14,15)
InChIKeySHIILLUWLXFROK-UHFFFAOYSA-N
XLogP2.95
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
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

2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355005
2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid
CID 63670399
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid
CID 102713981
2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid
CID 66940640
2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
CID 117035324
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837
2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid
CID 105354997
2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
CID 63678381
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid (CID 105355052) is 2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid is CCOc1cc(SC(CC)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid?
The InChIKey is SHIILLUWLXFROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-11(12(14)15)19-8-5-6-9(13(16)17)10(7-8)18-4-2/h5-7,11H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid?
2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid has a molecular weight of 285.32 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 105355052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).