2-(2-nitrophenyl)propanethioic S-acid

C₉H₉NO₃S — CID 21317382

About 2-(2-nitrophenyl)propanethioic S-acid

2-(2-nitrophenyl)propanethioic S-acid (PubChem CID 21317382) has the molecular formula C₉H₉NO₃S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(2-nitrophenyl)propanethioic S-acid.

Molecular Properties

• Compound Name: 2-(2-nitrophenyl)propanethioic S-acid
• PubChem CID: 21317382
• Molecular Formula: C₉H₉NO₃S
• Molecular Weight: 211.24 g/mol
• Exact Mass: 211.03
• IUPAC Name: 2-(2-nitrophenyl)propanethioic S-acid
• SMILES: CC(C(=O)S)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3S/c1-6(9(11)14)7-4-2-3-5-8(7)10(12)13/h2-6H,1H3,(H,11,14)
• InChIKey: DVKUSSNLYZDBSD-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 60.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.24
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)propanethioic S-acid?

The IUPAC name of 2-(2-nitrophenyl)propanethioic S-acid (CID 21317382) is 2-(2-nitrophenyl)propanethioic S-acid.

What is the SMILES notation for 2-(2-nitrophenyl)propanethioic S-acid?

The canonical SMILES for 2-(2-nitrophenyl)propanethioic S-acid is CC(C(=O)S)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-(2-nitrophenyl)propanethioic S-acid?

The InChIKey is DVKUSSNLYZDBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-6(9(11)14)7-4-2-3-5-8(7)10(12)13/h2-6H,1H3,(H,11,14).

What are the key properties of 2-(2-nitrophenyl)propanethioic S-acid?

2-(2-nitrophenyl)propanethioic S-acid has a molecular weight of 211.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrophenyl)propanethioic S-acid is sourced from PubChem (CID 21317382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21317382 — identifiers, structure, computed properties (public domain)

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