S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate

C8H9NO4S — CID 54217813

IUPACS-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
SMILESCC(=O)SC(=O)Cn1c(O)ccc1O
InChIInChI=1S/C8H9NO4S/c1-5(10)14-8(13)4-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyQAKTYDKBYBCEJW-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.71
Rot. Bonds2

About S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate

S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate (PubChem CID 54217813) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate.

Molecular Properties

Compound NameS-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
PubChem CID54217813
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC NameS-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
SMILESCC(=O)SC(=O)Cn1c(O)ccc1O
InChIInChI=1S/C8H9NO4S/c1-5(10)14-8(13)4-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyQAKTYDKBYBCEJW-UHFFFAOYSA-N
XLogP0.71
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.71
H-Bond Donors ≤ 52
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 S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate?
The IUPAC name of S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate (CID 54217813) is S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate.
What is the SMILES notation for S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate?
The canonical SMILES for S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate is CC(=O)SC(=O)Cn1c(O)ccc1O.
What is the InChIKey of S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate?
The InChIKey is QAKTYDKBYBCEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-5(10)14-8(13)4-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3.
What are the key properties of S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate?
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate has a molecular weight of 215.23 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate is sourced from PubChem (CID 54217813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).