3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid

C16H13NO5S — CID 134869388

IUPAC3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CC(=O)C(=O)O)cc1
InChIInChI=1S/C16H13NO5S/c1-10-2-5-13(6-3-10)23-15-7-4-12(17(21)22)8-11(15)9-14(18)16(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyIASLCQYVHINGSQ-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.25
Rot. Bonds6

About 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid

3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid (PubChem CID 134869388) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid
PubChem CID134869388
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CC(=O)C(=O)O)cc1
InChIInChI=1S/C16H13NO5S/c1-10-2-5-13(6-3-10)23-15-7-4-12(17(21)22)8-11(15)9-14(18)16(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyIASLCQYVHINGSQ-UHFFFAOYSA-N
XLogP3.25
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-Fluoro-2-(4-nitrophenylthio)phenyl] acetic acid
CID 12756952
3-Nitrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 85523020
3-(5-Nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid
CID 134869387
8-Methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 134915576
Methyl 2-(2-fluoro-3-nitro-6-phenylsulfanylphenyl)acetate
CID 10936135
2-[4-(2-Fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 64927192
2-[4-(4-Nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid
CID 91879161
2-[4-[4-Nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 91879162
2-[2-Fluoro-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879169
2-[3-Fluoro-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879179
2-[4-(3-Fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879193
5-Nitro-2-p-tolylsulfanyl-benzoic acid
CID 2405951

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid?
The IUPAC name of 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid (CID 134869388) is 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CC(=O)C(=O)O)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid?
The InChIKey is IASLCQYVHINGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-10-2-5-13(6-3-10)23-15-7-4-12(17(21)22)8-11(15)9-14(18)16(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid?
3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid has a molecular weight of 331.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid is sourced from PubChem (CID 134869388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).