(3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione

C12H16N2O4S — CID 163410349

IUPAC(3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCCN1C(=O)C[C@H](S)C1=O
InChIInChI=1S/C12H16N2O4S/c15-9-3-4-10(16)13(9)5-1-2-6-14-11(17)7-8(19)12(14)18/h8,19H,1-7H2/t8-/m0/s1
InChIKeyYPRYBTMQMKSBCL-QMMMGPOBSA-N
MW284.34 g/mol
LogP-0.03
Rot. Bonds5

About (3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione

(3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione (PubChem CID 163410349) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione
PubChem CID163410349
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCCN1C(=O)C[C@H](S)C1=O
InChIInChI=1S/C12H16N2O4S/c15-9-3-4-10(16)13(9)5-1-2-6-14-11(17)7-8(19)12(14)18/h8,19H,1-7H2/t8-/m0/s1
InChIKeyYPRYBTMQMKSBCL-QMMMGPOBSA-N
XLogP-0.03
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.03
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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Related Compounds

3,3'-Sulfanediylbis(1-ethylpyrrolidine-2,5-dione)
CID 270424
1-Butyl-3-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyrrolidine-2,5-dione
CID 229033
1,4-Bis-(2-oxo-pyrrolidin-1-yl)-butane-1,4-dione
CID 652005
2-Succinimidoethyl 1-pyrrolidinecarbodithioate
CID 575232
1-[2-[2-(2,5-Dioxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]pyrrolidine-2,5-dione
CID 1903476
1,1'-(Butane-1,4-diyl)bis(pyrrolidine-2,5-dione)
CID 10060753
1-(2-Sulfanylethyl)pyrrolidine-2,5-dione
CID 22016357
(3R)-1-[[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]methoxymethyl]-3-sulfanylpyrrolidine-2,5-dione
CID 446566
(3S)-1-[2-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione
CID 53245656
(3R)-1-[4-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]butyl]-3-sulfanylpyrrolidine-2,5-dione
CID 53245659
(3S)-1-[6-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]hexyl]-3-sulfanylpyrrolidine-2,5-dione
CID 71571540
(3R)-1-[2-[(3R)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione
CID 139592383

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione (CID 163410349) is (3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione is O=C1CCC(=O)N1CCCCN1C(=O)C[C@H](S)C1=O.
What is the InChIKey of (3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione?
The InChIKey is YPRYBTMQMKSBCL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O4S/c15-9-3-4-10(16)13(9)5-1-2-6-14-11(17)7-8(19)12(14)18/h8,19H,1-7H2/t8-/m0/s1.
What are the key properties of (3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione?
(3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione has a molecular weight of 284.34 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2,5-dioxopyrrolidin-1-yl)butyl]-3-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 163410349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).