5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol

C8H18N2S — CID 22986111

IUPAC5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol
SMILESCCN(C)CC1CC(S)CN1
InChIInChI=1S/C8H18N2S/c1-3-10(2)6-7-4-8(11)5-9-7/h7-9,11H,3-6H2,1-2H3
InChIKeyBSFVFPDAXOUDKF-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.60
Rot. Bonds3

About 5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol

5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol (PubChem CID 22986111) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol
PubChem CID22986111
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol
SMILESCCN(C)CC1CC(S)CN1
InChIInChI=1S/C8H18N2S/c1-3-10(2)6-7-4-8(11)5-9-7/h7-9,11H,3-6H2,1-2H3
InChIKeyBSFVFPDAXOUDKF-UHFFFAOYSA-N
XLogP0.60
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol?
The IUPAC name of 5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol (CID 22986111) is 5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol.
What is the SMILES notation for 5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol?
The canonical SMILES for 5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol is CCN(C)CC1CC(S)CN1.
What is the InChIKey of 5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol?
The InChIKey is BSFVFPDAXOUDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-3-10(2)6-7-4-8(11)5-9-7/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol?
5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol has a molecular weight of 174.31 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol is sourced from PubChem (CID 22986111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).