2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one

C₉H₈BrClOS — CID 130883007

About 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one

2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one (PubChem CID 130883007) has the molecular formula C₉H₈BrClOS and a molecular weight of 279.59 g/mol. Its IUPAC name is 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
• PubChem CID: 130883007
• Molecular Formula: C₉H₈BrClOS
• Molecular Weight: 279.59 g/mol
• Exact Mass: 277.92
• IUPAC Name: 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
• SMILES: CC(Br)C(=O)c1c(S)cccc1Cl
• InChI: InChI=1S/C9H8BrClOS/c1-5(10)9(12)8-6(11)3-2-4-7(8)13/h2-5,13H,1H3
• InChIKey: RVLHBSALQZAPTA-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 17.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one?

The IUPAC name of 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one (CID 130883007) is 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one.

What is the SMILES notation for 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one?

The canonical SMILES for 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one is CC(Br)C(=O)c1c(S)cccc1Cl.

What is the InChIKey of 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one?

The InChIKey is RVLHBSALQZAPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClOS/c1-5(10)9(12)8-6(11)3-2-4-7(8)13/h2-5,13H,1H3.

What are the key properties of 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one?

2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one has a molecular weight of 279.59 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 130883007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130883007 — identifiers, structure, computed properties (public domain)

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