2-amino-2-pyrrolidin-3-ylbutanedithioic acid

C8H16N2S2 — CID 57291250

IUPAC2-amino-2-pyrrolidin-3-ylbutanedithioic acid
SMILESCCC(N)(C(=S)S)C1CCNC1
InChIInChI=1S/C8H16N2S2/c1-2-8(9,7(11)12)6-3-4-10-5-6/h6,10H,2-5,9H2,1H3,(H,11,12)
InChIKeyYBLYSESGUVOTAW-UHFFFAOYSA-N
MW204.36 g/mol
LogP0.96
Rot. Bonds3

About 2-amino-2-pyrrolidin-3-ylbutanedithioic acid

2-amino-2-pyrrolidin-3-ylbutanedithioic acid (PubChem CID 57291250) has the molecular formula C8H16N2S2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2-amino-2-pyrrolidin-3-ylbutanedithioic acid.

Molecular Properties

Compound Name2-amino-2-pyrrolidin-3-ylbutanedithioic acid
PubChem CID57291250
Molecular FormulaC8H16N2S2
Molecular Weight204.36 g/mol
Exact Mass204.08
IUPAC Name2-amino-2-pyrrolidin-3-ylbutanedithioic acid
SMILESCCC(N)(C(=S)S)C1CCNC1
InChIInChI=1S/C8H16N2S2/c1-2-8(9,7(11)12)6-3-4-10-5-6/h6,10H,2-5,9H2,1H3,(H,11,12)
InChIKeyYBLYSESGUVOTAW-UHFFFAOYSA-N
XLogP0.96
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-2-pyrrolidin-3-ylbutanedithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-pyrrolidin-3-ylbutanedithioic acid?
The IUPAC name of 2-amino-2-pyrrolidin-3-ylbutanedithioic acid (CID 57291250) is 2-amino-2-pyrrolidin-3-ylbutanedithioic acid.
What is the SMILES notation for 2-amino-2-pyrrolidin-3-ylbutanedithioic acid?
The canonical SMILES for 2-amino-2-pyrrolidin-3-ylbutanedithioic acid is CCC(N)(C(=S)S)C1CCNC1.
What is the InChIKey of 2-amino-2-pyrrolidin-3-ylbutanedithioic acid?
The InChIKey is YBLYSESGUVOTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S2/c1-2-8(9,7(11)12)6-3-4-10-5-6/h6,10H,2-5,9H2,1H3,(H,11,12).
What are the key properties of 2-amino-2-pyrrolidin-3-ylbutanedithioic acid?
2-amino-2-pyrrolidin-3-ylbutanedithioic acid has a molecular weight of 204.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-pyrrolidin-3-ylbutanedithioic acid is sourced from PubChem (CID 57291250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).