2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid

C11H13NO5S — CID 113393451

IUPAC2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid
SMILESCCCOc1cccc(SCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c1-2-6-17-8-4-3-5-9(11(8)12(15)16)18-7-10(13)14/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyZXFJTZVTQQLUQA-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.56
Rot. Bonds7

About 2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid

2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid (PubChem CID 113393451) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid
PubChem CID113393451
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid
SMILESCCCOc1cccc(SCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c1-2-6-17-8-4-3-5-9(11(8)12(15)16)18-7-10(13)14/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyZXFJTZVTQQLUQA-UHFFFAOYSA-N
XLogP2.56
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.56
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-(2-nitro-3-propoxyphenyl)propanoic acid
CID 104571153
4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid
CID 104571830
2-nitro-1,3-dioctoxybenzene
CID 537243
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
1-fluoro-2-nitro-3-octoxybenzene
CID 63504973
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol
CID 107225458
1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene
CID 53255561
2-(2-methylphenyl)sulfanyl-1-(2-propoxyphenyl)ethanone
CID 104659325
(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
CID 104976168
ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 70969404

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid?
The IUPAC name of 2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid (CID 113393451) is 2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid is CCCOc1cccc(SCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid?
The InChIKey is ZXFJTZVTQQLUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-2-6-17-8-4-3-5-9(11(8)12(15)16)18-7-10(13)14/h3-5H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid?
2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid has a molecular weight of 271.29 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid is sourced from PubChem (CID 113393451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).