N-butyl-2-methylsulfanylbenzamide

C₁₂H₁₇NOS — CID 59510338

About N-butyl-2-methylsulfanylbenzamide

N-butyl-2-methylsulfanylbenzamide (PubChem CID 59510338) has the molecular formula C₁₂H₁₇NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-butyl-2-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-butyl-2-methylsulfanylbenzamide
• PubChem CID: 59510338
• Molecular Formula: C₁₂H₁₇NOS
• Molecular Weight: 223.34 g/mol
• Exact Mass: 223.10
• IUPAC Name: N-butyl-2-methylsulfanylbenzamide
• SMILES: CCCCNC(=O)c1ccccc1SC
• InChI: InChI=1S/C12H17NOS/c1-3-4-9-13-12(14)10-7-5-6-8-11(10)15-2/h5-8H,3-4,9H2,1-2H3,(H,13,14)
• InChIKey: CSNDZKLCEPJMFZ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.34
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methylsulfanylbenzamide?

The IUPAC name of N-butyl-2-methylsulfanylbenzamide (CID 59510338) is N-butyl-2-methylsulfanylbenzamide.

What is the SMILES notation for N-butyl-2-methylsulfanylbenzamide?

The canonical SMILES for N-butyl-2-methylsulfanylbenzamide is CCCCNC(=O)c1ccccc1SC.

What is the InChIKey of N-butyl-2-methylsulfanylbenzamide?

The InChIKey is CSNDZKLCEPJMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-4-9-13-12(14)10-7-5-6-8-11(10)15-2/h5-8H,3-4,9H2,1-2H3,(H,13,14).

What are the key properties of N-butyl-2-methylsulfanylbenzamide?

N-butyl-2-methylsulfanylbenzamide has a molecular weight of 223.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-methylsulfanylbenzamide is sourced from PubChem (CID 59510338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59510338 — identifiers, structure, computed properties (public domain)

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