3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol

C₁₀H₁₄N₂O₃S — CID 107772754

About 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol

3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol (PubChem CID 107772754) has the molecular formula C₁₀H₁₄N₂O₃S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol.

Molecular Properties

• Compound Name: 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol
• PubChem CID: 107772754
• Molecular Formula: C₁₀H₁₄N₂O₃S
• Molecular Weight: 242.30 g/mol
• Exact Mass: 242.07
• IUPAC Name: 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol
• SMILES: CC(O)C(C)Sc1cc(N)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C10H14N2O3S/c1-6(13)7(2)16-10-4-8(11)3-9(5-10)12(14)15/h3-7,13H,11H2,1-2H3
• InChIKey: ZEIZJSYUFCOOCC-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.30
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol?

The IUPAC name of 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol (CID 107772754) is 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol.

What is the SMILES notation for 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol?

The canonical SMILES for 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol is CC(O)C(C)Sc1cc(N)cc([N+](=O)[O-])c1.

What is the InChIKey of 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol?

The InChIKey is ZEIZJSYUFCOOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6(13)7(2)16-10-4-8(11)3-9(5-10)12(14)15/h3-7,13H,11H2,1-2H3.

What are the key properties of 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol?

3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol has a molecular weight of 242.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol is sourced from PubChem (CID 107772754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107772754 — identifiers, structure, computed properties (public domain)

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