2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid

C12H15NO5S — CID 63670399

IUPAC2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid
SMILESCCCOc1cc(SC(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5S/c1-3-6-18-11-7-9(19-8(2)12(14)15)4-5-10(11)13(16)17/h4-5,7-8H,3,6H2,1-2H3,(H,14,15)
InChIKeyCJQMZMNYZFPSLZ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.95
Rot. Bonds7

About 2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid

2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid (PubChem CID 63670399) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid
PubChem CID63670399
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid
SMILESCCCOc1cc(SC(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5S/c1-3-6-18-11-7-9(19-8(2)12(14)15)4-5-10(11)13(16)17/h4-5,7-8H,3,6H2,1-2H3,(H,14,15)
InChIKeyCJQMZMNYZFPSLZ-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-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
CID 105355052
2-(4-nitro-3-propoxyphenyl)sulfanylphenol
CID 63675859
2-(4-nitro-3-propoxyphenyl)pentan-3-ol
CID 55233757
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid
CID 63672080
2-methoxy-1-nitro-4-propylsulfanylbenzene
CID 15144725
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
CID 176906431
3-nitro-4-propoxybenzoyl chloride
CID 95732806

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid (CID 63670399) is 2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid is CCCOc1cc(SC(C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid?
The InChIKey is CJQMZMNYZFPSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-6-18-11-7-9(19-8(2)12(14)15)4-5-10(11)13(16)17/h4-5,7-8H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid?
2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic 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-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 63670399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).