3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine

C12H24N2S — CID 80585544

IUPAC3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine
SMILESC1CSC(CNCCCN2CCCC2)C1
InChIInChI=1S/C12H24N2S/c1-2-8-14(7-1)9-4-6-13-11-12-5-3-10-15-12/h12-13H,1-11H2
InChIKeyZYQCKCXJDOXMPN-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.96
Rot. Bonds6

About 3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine

3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine (PubChem CID 80585544) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine
PubChem CID80585544
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine
SMILESC1CSC(CNCCCN2CCCC2)C1
InChIInChI=1S/C12H24N2S/c1-2-8-14(7-1)9-4-6-13-11-12-5-3-10-15-12/h12-13H,1-11H2
InChIKeyZYQCKCXJDOXMPN-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine (CID 80585544) is 3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine is C1CSC(CNCCCN2CCCC2)C1.
What is the InChIKey of 3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine?
The InChIKey is ZYQCKCXJDOXMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-2-8-14(7-1)9-4-6-13-11-12-5-3-10-15-12/h12-13H,1-11H2.
What are the key properties of 3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine?
3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine has a molecular weight of 228.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 80585544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).