(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine

C12H14N2O4S — CID 173139216

IUPAC(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine
SMILESC[C@](S)(C(=O)O)N1C(=O)CCC1=O.c1ccncc1
InChIInChI=1S/C7H9NO4S.C5H5N/c1-7(13,6(11)12)8-4(9)2-3-5(8)10;1-2-4-6-5-3-1/h13H,2-3H2,1H3,(H,11,12);1-5H/t7-;/m0./s1
InChIKeyOYIWYJOSBNNBBN-FJXQXJEOSA-N
MW282.32 g/mol
LogP0.95
Rot. Bonds2

About (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine

(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine (PubChem CID 173139216) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine.

Molecular Properties

Compound Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine
PubChem CID173139216
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine
SMILESC[C@](S)(C(=O)O)N1C(=O)CCC1=O.c1ccncc1
InChIInChI=1S/C7H9NO4S.C5H5N/c1-7(13,6(11)12)8-4(9)2-3-5(8)10;1-2-4-6-5-3-1/h13H,2-3H2,1H3,(H,11,12);1-5H/t7-;/m0./s1
InChIKeyOYIWYJOSBNNBBN-FJXQXJEOSA-N
XLogP0.95
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine?
The IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine (CID 173139216) is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine.
What is the SMILES notation for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine?
The canonical SMILES for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine is C[C@](S)(C(=O)O)N1C(=O)CCC1=O.c1ccncc1.
What is the InChIKey of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine?
The InChIKey is OYIWYJOSBNNBBN-FJXQXJEOSA-N. The full InChI is InChI=1S/C7H9NO4S.C5H5N/c1-7(13,6(11)12)8-4(9)2-3-5(8)10;1-2-4-6-5-3-1/h13H,2-3H2,1H3,(H,11,12);1-5H/t7-;/m0./s1.
What are the key properties of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine?
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine has a molecular weight of 282.32 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine is sourced from PubChem (CID 173139216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).