3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione

C14H19N2O4S2+ — CID 137347771

IUPAC3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C[C@H](S)C(=O)N1CCCCCCN1C(=O)C2[SH+]C2C1=O
InChIInChI=1S/C14H18N2O4S2/c17-9-7-8(21)12(18)15(9)5-3-1-2-4-6-16-13(19)10-11(22-10)14(16)20/h8,10-11,21H,1-7H2/p+1/t8-,10?,11?/m0/s1
InChIKeyPWGFJGUNJDSYDH-PUSIOWJLSA-O
MW343.45 g/mol
LogP-0.46
Rot. Bonds7

About 3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 137347771) has the molecular formula C14H19N2O4S2+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID137347771
Molecular FormulaC14H19N2O4S2+
Molecular Weight343.45 g/mol
Exact Mass343.08
IUPAC Name3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C[C@H](S)C(=O)N1CCCCCCN1C(=O)C2[SH+]C2C1=O
InChIInChI=1S/C14H18N2O4S2/c17-9-7-8(21)12(18)15(9)5-3-1-2-4-6-16-13(19)10-11(22-10)14(16)20/h8,10-11,21H,1-7H2/p+1/t8-,10?,11?/m0/s1
InChIKeyPWGFJGUNJDSYDH-PUSIOWJLSA-O
XLogP-0.46
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione 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-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 137347771) is 3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C[C@H](S)C(=O)N1CCCCCCN1C(=O)C2[SH+]C2C1=O.
What is the InChIKey of 3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is PWGFJGUNJDSYDH-PUSIOWJLSA-O. The full InChI is InChI=1S/C14H18N2O4S2/c17-9-7-8(21)12(18)15(9)5-3-1-2-4-6-16-13(19)10-11(22-10)14(16)20/h8,10-11,21H,1-7H2/p+1/t8-,10?,11?/m0/s1.
What are the key properties of 3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 343.45 g/mol, XLogP of -0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 137347771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).