2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid

C8H9NO5S — CID 57088304

IUPAC2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
SMILESCC(=O)SC(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C8H9NO5S/c1-4(10)15-7(8(13)14)9-5(11)2-3-6(9)12/h2-3,7,11-12H,1H3,(H,13,14)
InChIKeyWPQASOZQJFGTKU-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.76
Rot. Bonds3

About 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid

2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid (PubChem CID 57088304) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
PubChem CID57088304
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
SMILESCC(=O)SC(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C8H9NO5S/c1-4(10)15-7(8(13)14)9-5(11)2-3-6(9)12/h2-3,7,11-12H,1H3,(H,13,14)
InChIKeyWPQASOZQJFGTKU-UHFFFAOYSA-N
XLogP0.76
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid?
The IUPAC name of 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid (CID 57088304) is 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid?
The canonical SMILES for 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid is CC(=O)SC(C(=O)O)n1c(O)ccc1O.
What is the InChIKey of 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid?
The InChIKey is WPQASOZQJFGTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-4(10)15-7(8(13)14)9-5(11)2-3-6(9)12/h2-3,7,11-12H,1H3,(H,13,14).
What are the key properties of 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid?
2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid has a molecular weight of 231.23 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid is sourced from PubChem (CID 57088304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).