N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine

Name: N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₇NO₂S — CID 64905159

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

IUPACN-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine

SMILESCCNC(c1c(C)c(C)cc(C)c1C)C1CCS(=O)(=O)C1

InChIInChI=1S/C17H27NO2S/c1-6-18-17(15-7-8-21(19,20)10-15)16-13(4)11(2)9-12(3)14(16)5/h9,15,17-18H,6-8,10H2,1-5H3

InChIKeyBLXLMIUIFNEPQL-UHFFFAOYSA-N

MW309.48 g/mol

LogP3.01

Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine

N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine (PubChem CID 64905159) has the molecular formula C₁₇H₂₇NO₂S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name	N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
PubChem CID	64905159
Molecular Formula	C₁₇H₂₇NO₂S
Molecular Weight	309.48 g/mol
Exact Mass	309.18
IUPAC Name	N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
SMILES	CCNC(c1c(C)c(C)cc(C)c1C)C1CCS(=O)(=O)C1
InChI	InChI=1S/C17H27NO2S/c1-6-18-17(15-7-8-21(19,20)10-15)16-13(4)11(2)9-12(3)14(16)5/h9,15,17-18H,6-8,10H2,1-5H3
InChIKey	BLXLMIUIFNEPQL-UHFFFAOYSA-N
XLogP	3.01
TPSA	46.17 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.48
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine?

The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine (CID 64905159) is N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine.

What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine?

The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine is CCNC(c1c(C)c(C)cc(C)c1C)C1CCS(=O)(=O)C1.

What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine?

The InChIKey is BLXLMIUIFNEPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-6-18-17(15-7-8-21(19,20)10-15)16-13(4)11(2)9-12(3)14(16)5/h9,15,17-18H,6-8,10H2,1-5H3.

What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine?

N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine has a molecular weight of 309.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine is sourced from PubChem (CID 64905159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 64905159 — identifiers, structure, computed properties (public domain)

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

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.