1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine

C₁₅H₂₂ClNO₃S — CID 105141005

About 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine

1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine (PubChem CID 105141005) has the molecular formula C₁₅H₂₂ClNO₃S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
• PubChem CID: 105141005
• Molecular Formula: C₁₅H₂₂ClNO₃S
• Molecular Weight: 331.87 g/mol
• Exact Mass: 331.10
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
• SMILES: CCNC(CC1CCS(=O)(=O)C1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C15H22ClNO3S/c1-3-17-14(8-11-6-7-21(18,19)10-11)13-9-12(16)4-5-15(13)20-2/h4-5,9,11,14,17H,3,6-8,10H2,1-2H3
• InChIKey: GLIHCUNMWZGBSR-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.87
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?

The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine (CID 105141005) is 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine.

What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?

The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine is CCNC(CC1CCS(=O)(=O)C1)c1cc(Cl)ccc1OC.

What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?

The InChIKey is GLIHCUNMWZGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-3-17-14(8-11-6-7-21(18,19)10-11)13-9-12(16)4-5-15(13)20-2/h4-5,9,11,14,17H,3,6-8,10H2,1-2H3.

What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?

1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine has a molecular weight of 331.87 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine is sourced from PubChem (CID 105141005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 105141005 — identifiers, structure, computed properties (public domain)

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