2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid

C13H17NO5S — CID 80738257

IUPAC2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
SMILESCCCOc1cc(SCC(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO5S/c1-3-4-19-11-5-10(14(17)18)6-12(7-11)20-8-9(2)13(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyMFIFGVBSTWDJPX-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.20
Rot. Bonds8

About 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid

2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid (PubChem CID 80738257) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
PubChem CID80738257
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
SMILESCCCOc1cc(SCC(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO5S/c1-3-4-19-11-5-10(14(17)18)6-12(7-11)20-8-9(2)13(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyMFIFGVBSTWDJPX-UHFFFAOYSA-N
XLogP3.20
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.20
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'}

Analyze 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid 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

2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
CID 81227806
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
2-(3-nitro-5-propoxyphenyl)sulfanylphenol
CID 80744300
1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene
CID 80737157
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710
1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene
CID 80737439
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
CID 115966599
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
4-(3-nitro-5-propoxyanilino)pentan-1-ol
CID 80724212
1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115450458

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid (CID 80738257) is 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid is CCCOc1cc(SCC(C)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid?
The InChIKey is MFIFGVBSTWDJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-4-19-11-5-10(14(17)18)6-12(7-11)20-8-9(2)13(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid?
2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid has a molecular weight of 299.35 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 80738257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).