(3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione

C14H20N2O4S — CID 139592407

IUPAC(3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCCCCN1C(=O)C[C@@H](S)C1=O
InChIInChI=1S/C14H20N2O4S/c17-11-5-6-12(18)15(11)7-3-1-2-4-8-16-13(19)9-10(21)14(16)20/h10,21H,1-9H2/t10-/m1/s1
InChIKeyATNPTWCRBYBRIP-SNVBAGLBSA-N
MW312.39 g/mol
LogP0.75
Rot. Bonds7

About (3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione

(3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione (PubChem CID 139592407) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione
PubChem CID139592407
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCCCCN1C(=O)C[C@@H](S)C1=O
InChIInChI=1S/C14H20N2O4S/c17-11-5-6-12(18)15(11)7-3-1-2-4-8-16-13(19)9-10(21)14(16)20/h10,21H,1-9H2/t10-/m1/s1
InChIKeyATNPTWCRBYBRIP-SNVBAGLBSA-N
XLogP0.75
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione (CID 139592407) is (3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione is O=C1CCC(=O)N1CCCCCCN1C(=O)C[C@@H](S)C1=O.
What is the InChIKey of (3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione?
The InChIKey is ATNPTWCRBYBRIP-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-11-5-6-12(18)15(11)7-3-1-2-4-8-16-13(19)9-10(21)14(16)20/h10,21H,1-9H2/t10-/m1/s1.
What are the key properties of (3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione?
(3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione has a molecular weight of 312.39 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 139592407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).