3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol

C9H19NOS2 — CID 89196642

IUPAC3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCN1CCC(S)C1
InChIInChI=1S/C9H19NOS2/c11-5-1-6-13-7-4-10-3-2-9(12)8-10/h9,11-12H,1-8H2
InChIKeyAWUQYAQVOMRKQC-UHFFFAOYSA-N
MW221.39 g/mol
LogP1.11
Rot. Bonds6

About 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol

3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol (PubChem CID 89196642) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol
PubChem CID89196642
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCN1CCC(S)C1
InChIInChI=1S/C9H19NOS2/c11-5-1-6-13-7-4-10-3-2-9(12)8-10/h9,11-12H,1-8H2
InChIKeyAWUQYAQVOMRKQC-UHFFFAOYSA-N
XLogP1.11
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol 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 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol (CID 89196642) is 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol is OCCCSCCN1CCC(S)C1.
What is the InChIKey of 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol?
The InChIKey is AWUQYAQVOMRKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c11-5-1-6-13-7-4-10-3-2-9(12)8-10/h9,11-12H,1-8H2.
What are the key properties of 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol?
3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol has a molecular weight of 221.39 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 89196642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).