(3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione

C12H16N2O4S2 — CID 53245659

IUPAC(3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H](S)C(=O)N1CCCCN1C(=O)C[C@@H](S)C1=O
InChIInChI=1S/C12H16N2O4S2/c15-9-5-7(19)11(17)13(9)3-1-2-4-14-10(16)6-8(20)12(14)18/h7-8,19-20H,1-6H2/t7-,8-/m1/s1
InChIKeyQPERSOBPCXJXHX-HTQZYQBOSA-N
MW316.40 g/mol
LogP-0.12
Rot. Bonds5

About (3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione

(3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione (PubChem CID 53245659) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione
PubChem CID53245659
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name(3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H](S)C(=O)N1CCCCN1C(=O)C[C@@H](S)C1=O
InChIInChI=1S/C12H16N2O4S2/c15-9-5-7(19)11(17)13(9)3-1-2-4-14-10(16)6-8(20)12(14)18/h7-8,19-20H,1-6H2/t7-,8-/m1/s1
InChIKeyQPERSOBPCXJXHX-HTQZYQBOSA-N
XLogP-0.12
TPSA74.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.12
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 (3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione (CID 53245659) is (3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione is O=C1C[C@@H](S)C(=O)N1CCCCN1C(=O)C[C@@H](S)C1=O.
What is the InChIKey of (3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione?
The InChIKey is QPERSOBPCXJXHX-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c15-9-5-7(19)11(17)13(9)3-1-2-4-14-10(16)6-8(20)12(14)18/h7-8,19-20H,1-6H2/t7-,8-/m1/s1.
What are the key properties of (3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione?
(3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione has a molecular weight of 316.40 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 53245659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).