1-(4-sulfosulfanylbutyl)pyrrolidine

C8H17NO3S2 — CID 90114757

IUPAC1-(4-sulfosulfanylbutyl)pyrrolidine
SMILESO=S(=O)(O)SCCCCN1CCCC1
InChIInChI=1S/C8H17NO3S2/c10-14(11,12)13-8-4-3-7-9-5-1-2-6-9/h1-8H2,(H,10,11,12)
InChIKeyYVYYMVJHZSXNAY-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.40
Rot. Bonds6

About 1-(4-sulfosulfanylbutyl)pyrrolidine

1-(4-sulfosulfanylbutyl)pyrrolidine (PubChem CID 90114757) has the molecular formula C8H17NO3S2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(4-sulfosulfanylbutyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-sulfosulfanylbutyl)pyrrolidine
PubChem CID90114757
Molecular FormulaC8H17NO3S2
Molecular Weight239.36 g/mol
Exact Mass239.06
IUPAC Name1-(4-sulfosulfanylbutyl)pyrrolidine
SMILESO=S(=O)(O)SCCCCN1CCCC1
InChIInChI=1S/C8H17NO3S2/c10-14(11,12)13-8-4-3-7-9-5-1-2-6-9/h1-8H2,(H,10,11,12)
InChIKeyYVYYMVJHZSXNAY-UHFFFAOYSA-N
XLogP1.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(4-sulfosulfanylbutyl)pyrrolidine 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 1-(4-sulfosulfanylbutyl)pyrrolidine?
The IUPAC name of 1-(4-sulfosulfanylbutyl)pyrrolidine (CID 90114757) is 1-(4-sulfosulfanylbutyl)pyrrolidine.
What is the SMILES notation for 1-(4-sulfosulfanylbutyl)pyrrolidine?
The canonical SMILES for 1-(4-sulfosulfanylbutyl)pyrrolidine is O=S(=O)(O)SCCCCN1CCCC1.
What is the InChIKey of 1-(4-sulfosulfanylbutyl)pyrrolidine?
The InChIKey is YVYYMVJHZSXNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S2/c10-14(11,12)13-8-4-3-7-9-5-1-2-6-9/h1-8H2,(H,10,11,12).
What are the key properties of 1-(4-sulfosulfanylbutyl)pyrrolidine?
1-(4-sulfosulfanylbutyl)pyrrolidine has a molecular weight of 239.36 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfosulfanylbutyl)pyrrolidine is sourced from PubChem (CID 90114757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).