2-[(dimethylamino)methyl]pyrrolidine-3-thiol

C7H16N2S — CID 20829765

IUPAC2-[(dimethylamino)methyl]pyrrolidine-3-thiol
SMILESCN(C)CC1NCCC1S
InChIInChI=1S/C7H16N2S/c1-9(2)5-6-7(10)3-4-8-6/h6-8,10H,3-5H2,1-2H3
InChIKeyUFLXFKYAMPJWKK-UHFFFAOYSA-N
MW160.29 g/mol
LogP0.21
Rot. Bonds2

About 2-[(dimethylamino)methyl]pyrrolidine-3-thiol

2-[(dimethylamino)methyl]pyrrolidine-3-thiol (PubChem CID 20829765) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]pyrrolidine-3-thiol
PubChem CID20829765
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name2-[(dimethylamino)methyl]pyrrolidine-3-thiol
SMILESCN(C)CC1NCCC1S
InChIInChI=1S/C7H16N2S/c1-9(2)5-6-7(10)3-4-8-6/h6-8,10H,3-5H2,1-2H3
InChIKeyUFLXFKYAMPJWKK-UHFFFAOYSA-N
XLogP0.21
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 50.21
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 2-[(dimethylamino)methyl]pyrrolidine-3-thiol?
The IUPAC name of 2-[(dimethylamino)methyl]pyrrolidine-3-thiol (CID 20829765) is 2-[(dimethylamino)methyl]pyrrolidine-3-thiol.
What is the SMILES notation for 2-[(dimethylamino)methyl]pyrrolidine-3-thiol?
The canonical SMILES for 2-[(dimethylamino)methyl]pyrrolidine-3-thiol is CN(C)CC1NCCC1S.
What is the InChIKey of 2-[(dimethylamino)methyl]pyrrolidine-3-thiol?
The InChIKey is UFLXFKYAMPJWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-9(2)5-6-7(10)3-4-8-6/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]pyrrolidine-3-thiol?
2-[(dimethylamino)methyl]pyrrolidine-3-thiol has a molecular weight of 160.29 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]pyrrolidine-3-thiol is sourced from PubChem (CID 20829765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).