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

C13H17NO5S — CID 81227806

IUPAC2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
SMILESCCCOc1cc(SC(C)(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO5S/c1-4-5-19-10-6-9(14(17)18)7-11(8-10)20-13(2,3)12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyFIGFIRXVKCNUJD-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.34
Rot. Bonds7

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

2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid (PubChem CID 81227806) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
PubChem CID81227806
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
SMILESCCCOc1cc(SC(C)(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO5S/c1-4-5-19-10-6-9(14(17)18)7-11(8-10)20-13(2,3)12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyFIGFIRXVKCNUJD-UHFFFAOYSA-N
XLogP3.34
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.34
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-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
CID 80738257
2-(3-nitro-5-propoxyphenyl)sulfanylphenol
CID 80744300
2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
CID 81228054
1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115450458
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol
CID 80743991
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419
2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
CID 106807206

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid (CID 81227806) is 2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid is CCCOc1cc(SC(C)(C)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid?
The InChIKey is FIGFIRXVKCNUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-4-5-19-10-6-9(14(17)18)7-11(8-10)20-13(2,3)12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid?
2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid has a molecular weight of 299.35 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 81227806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).