2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid

C9H11NO5S2 — CID 59347150

IUPAC2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid
SMILESO=C(O)CC(SC(=S)N1CCCC1=O)C(=O)O
InChIInChI=1S/C9H11NO5S2/c11-6-2-1-3-10(6)9(16)17-5(8(14)15)4-7(12)13/h5H,1-4H2,(H,12,13)(H,14,15)
InChIKeyRZFLYAROZYGDEQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.55
Rot. Bonds4

About 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid

2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid (PubChem CID 59347150) has the molecular formula C9H11NO5S2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid
PubChem CID59347150
Molecular FormulaC9H11NO5S2
Molecular Weight277.32 g/mol
Exact Mass277.01
IUPAC Name2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid
SMILESO=C(O)CC(SC(=S)N1CCCC1=O)C(=O)O
InChIInChI=1S/C9H11NO5S2/c11-6-2-1-3-10(6)9(16)17-5(8(14)15)4-7(12)13/h5H,1-4H2,(H,12,13)(H,14,15)
InChIKeyRZFLYAROZYGDEQ-UHFFFAOYSA-N
XLogP0.55
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
CID 1565929
2-(3-Methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562598
(3-Ethyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793672
2-(3-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562600
2-(3-Ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 59121438
2-(3-Butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562601
2-(3-Cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 84819145
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 125475773
2-[3-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 127244272
Methyl (4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
CID 132275928
2-(4-Oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517768
2-(3-Hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517769

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid?
The IUPAC name of 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid (CID 59347150) is 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid.
What is the SMILES notation for 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid?
The canonical SMILES for 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid is O=C(O)CC(SC(=S)N1CCCC1=O)C(=O)O.
What is the InChIKey of 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid?
The InChIKey is RZFLYAROZYGDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S2/c11-6-2-1-3-10(6)9(16)17-5(8(14)15)4-7(12)13/h5H,1-4H2,(H,12,13)(H,14,15).
What are the key properties of 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid?
2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid has a molecular weight of 277.32 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid is sourced from PubChem (CID 59347150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).