3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine

C13H28N2O2S — CID 82965361

IUPAC3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine
SMILESCCOCCN(CCOCC)C1(CN)CCSC1
InChIInChI=1S/C13H28N2O2S/c1-3-16-8-6-15(7-9-17-4-2)13(11-14)5-10-18-12-13/h3-12,14H2,1-2H3
InChIKeyWGWJXXUJSICIQI-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.20
Rot. Bonds10

About 3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine

3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine (PubChem CID 82965361) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine
PubChem CID82965361
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine
SMILESCCOCCN(CCOCC)C1(CN)CCSC1
InChIInChI=1S/C13H28N2O2S/c1-3-16-8-6-15(7-9-17-4-2)13(11-14)5-10-18-12-13/h3-12,14H2,1-2H3
InChIKeyWGWJXXUJSICIQI-UHFFFAOYSA-N
XLogP1.20
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine (CID 82965361) is 3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine is CCOCCN(CCOCC)C1(CN)CCSC1.
What is the InChIKey of 3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine?
The InChIKey is WGWJXXUJSICIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-3-16-8-6-15(7-9-17-4-2)13(11-14)5-10-18-12-13/h3-12,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine?
3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine has a molecular weight of 276.45 g/mol, XLogP of 1.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N,N-bis(2-ethoxyethyl)thiolan-3-amine is sourced from PubChem (CID 82965361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).