1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine

Name: 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₂₂FNO₂S — CID 105374247

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine

SMILESCCNC(Cc1cc(F)ccc1C)C1CCS(=O)(=O)C1

InChIInChI=1S/C15H22FNO2S/c1-3-17-15(12-6-7-20(18,19)10-12)9-13-8-14(16)5-4-11(13)2/h4-5,8,12,15,17H,3,6-7,9-10H2,1-2H3

InChIKeyRPRPLTZZGFLLQE-UHFFFAOYSA-N

MW299.41 g/mol

LogP2.09

Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine (PubChem CID 105374247) has the molecular formula C₁₅H₂₂FNO₂S and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine.

Molecular Properties

Compound Name	1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
PubChem CID	105374247
Molecular Formula	C₁₅H₂₂FNO₂S
Molecular Weight	299.41 g/mol
Exact Mass	299.14
IUPAC Name	1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
SMILES	CCNC(Cc1cc(F)ccc1C)C1CCS(=O)(=O)C1
InChI	InChI=1S/C15H22FNO2S/c1-3-17-15(12-6-7-20(18,19)10-12)9-13-8-14(16)5-4-11(13)2/h4-5,8,12,15,17H,3,6-7,9-10H2,1-2H3
InChIKey	RPRPLTZZGFLLQE-UHFFFAOYSA-N
XLogP	2.09
TPSA	46.17 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.41
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine (CID 105374247) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine.

What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine?

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine is CCNC(Cc1cc(F)ccc1C)C1CCS(=O)(=O)C1.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine?

The InChIKey is RPRPLTZZGFLLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-3-17-15(12-6-7-20(18,19)10-12)9-13-8-14(16)5-4-11(13)2/h4-5,8,12,15,17H,3,6-7,9-10H2,1-2H3.

What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine?

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine has a molecular weight of 299.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine is sourced from PubChem (CID 105374247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 105374247 — identifiers, structure, computed properties (public domain)

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