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

C14H20N2O4S2 — CID 71571540

IUPAC(3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H](S)C(=O)N1CCCCCCN1C(=O)C[C@H](S)C1=O
InChIInChI=1S/C14H20N2O4S2/c17-11-7-9(21)13(19)15(11)5-3-1-2-4-6-16-12(18)8-10(22)14(16)20/h9-10,21-22H,1-8H2/t9-,10+
InChIKeyHMFZNLCCLMFVME-AOOOYVTPSA-N
MW344.46 g/mol
LogP0.66
Rot. Bonds7

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

(3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione (PubChem CID 71571540) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione
PubChem CID71571540
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC Name(3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H](S)C(=O)N1CCCCCCN1C(=O)C[C@H](S)C1=O
InChIInChI=1S/C14H20N2O4S2/c17-11-7-9(21)13(19)15(11)5-3-1-2-4-6-16-12(18)8-10(22)14(16)20/h9-10,21-22H,1-8H2/t9-,10+
InChIKeyHMFZNLCCLMFVME-AOOOYVTPSA-N
XLogP0.66
TPSA74.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione (CID 71571540) is (3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione is O=C1C[C@@H](S)C(=O)N1CCCCCCN1C(=O)C[C@H](S)C1=O.
What is the InChIKey of (3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione?
The InChIKey is HMFZNLCCLMFVME-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c17-11-7-9(21)13(19)15(11)5-3-1-2-4-6-16-12(18)8-10(22)14(16)20/h9-10,21-22H,1-8H2/t9-,10+.
What are the key properties of (3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione?
(3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione has a molecular weight of 344.46 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 71571540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).