2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid

C9H9NO5S — CID 123275688

IUPAC2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1SCC(=O)O
InChIInChI=1S/C9H9NO5S/c1-15-7-3-2-6(10(13)14)4-8(7)16-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyAYWUZNFPPXMROK-UHFFFAOYSA-N
MW243.24 g/mol
LogP1.78
Rot. Bonds5

About 2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid

2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid (PubChem CID 123275688) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
PubChem CID123275688
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1SCC(=O)O
InChIInChI=1S/C9H9NO5S/c1-15-7-3-2-6(10(13)14)4-8(7)16-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyAYWUZNFPPXMROK-UHFFFAOYSA-N
XLogP1.78
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.78
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-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
CID 107260086
2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 158054791
2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 120699103
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
2-(2,5-dimethoxyphenyl)sulfanylacetate
CID 6928078
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
CID 4641694
2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid
CID 18913798

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid?
The IUPAC name of 2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid (CID 123275688) is 2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid is COc1ccc([N+](=O)[O-])cc1SCC(=O)O.
What is the InChIKey of 2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid?
The InChIKey is AYWUZNFPPXMROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c1-15-7-3-2-6(10(13)14)4-8(7)16-5-9(11)12/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid?
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid has a molecular weight of 243.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid is sourced from PubChem (CID 123275688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).