bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride

C20H26Cl6N2OS2 — CID 131714712

IUPACbis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride
SMILESCl.Cl.Clc1ccc(SC2CCNC2)cc1Cl.Clc1ccc(SC2CCNC2)cc1Cl.O
InChIInChI=1S/2C10H11Cl2NS.2ClH.H2O/c2*11-9-2-1-7(5-10(9)12)14-8-3-4-13-6-8;;;/h2*1-2,5,8,13H,3-4,6H2;2*1H;1H2
InChIKeyKYIPYBXXCJMQEN-UHFFFAOYSA-N
MW587.29 g/mol
LogP6.91
Rot. Bonds4

About bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride

bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride (PubChem CID 131714712) has the molecular formula C20H26Cl6N2OS2 and a molecular weight of 587.29 g/mol. Its IUPAC name is bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride
PubChem CID131714712
Molecular FormulaC20H26Cl6N2OS2
Molecular Weight587.29 g/mol
Exact Mass583.96
IUPAC Namebis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride
SMILESCl.Cl.Clc1ccc(SC2CCNC2)cc1Cl.Clc1ccc(SC2CCNC2)cc1Cl.O
InChIInChI=1S/2C10H11Cl2NS.2ClH.H2O/c2*11-9-2-1-7(5-10(9)12)14-8-3-4-13-6-8;;;/h2*1-2,5,8,13H,3-4,6H2;2*1H;1H2
InChIKeyKYIPYBXXCJMQEN-UHFFFAOYSA-N
XLogP6.91
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.29
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride 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 bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride?
The IUPAC name of bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride (CID 131714712) is bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride.
What is the SMILES notation for bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride?
The canonical SMILES for bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride is Cl.Cl.Clc1ccc(SC2CCNC2)cc1Cl.Clc1ccc(SC2CCNC2)cc1Cl.O.
What is the InChIKey of bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride?
The InChIKey is KYIPYBXXCJMQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11Cl2NS.2ClH.H2O/c2*11-9-2-1-7(5-10(9)12)14-8-3-4-13-6-8;;;/h2*1-2,5,8,13H,3-4,6H2;2*1H;1H2.
What are the key properties of bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride?
bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride has a molecular weight of 587.29 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(3,4-dichlorophenyl)sulfanylpyrrolidine);hydrate;dihydrochloride is sourced from PubChem (CID 131714712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).