1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one

C₁₁H₁₃ClO₂S — CID 166641859

About 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one

1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one (PubChem CID 166641859) has the molecular formula C₁₁H₁₃ClO₂S and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one
• PubChem CID: 166641859
• Molecular Formula: C₁₁H₁₃ClO₂S
• Molecular Weight: 244.74 g/mol
• Exact Mass: 244.03
• IUPAC Name: 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one
• SMILES: CCOc1c(S)cccc1C(Cl)C(C)=O
• InChI: InChI=1S/C11H13ClO2S/c1-3-14-11-8(10(12)7(2)13)5-4-6-9(11)15/h4-6,10,15H,3H2,1-2H3
• InChIKey: RKAGCYFWTVVZAO-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 26.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.74
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one?

The IUPAC name of 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one (CID 166641859) is 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one.

What is the SMILES notation for 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one?

The canonical SMILES for 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one is CCOc1c(S)cccc1C(Cl)C(C)=O.

What is the InChIKey of 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one?

The InChIKey is RKAGCYFWTVVZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-3-14-11-8(10(12)7(2)13)5-4-6-9(11)15/h4-6,10,15H,3H2,1-2H3.

What are the key properties of 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one?

1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one has a molecular weight of 244.74 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 166641859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166641859 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.