2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde

C6H7NO3S — CID 90831357

IUPAC2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde
SMILESO=CCn1c(O)cc(S)c1O
InChIInChI=1S/C6H7NO3S/c8-2-1-7-5(9)3-4(11)6(7)10/h2-3,9-11H,1H2
InChIKeyGADGZZIVJRNOEX-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.39
Rot. Bonds2

About 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde

2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde (PubChem CID 90831357) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde
PubChem CID90831357
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde
SMILESO=CCn1c(O)cc(S)c1O
InChIInChI=1S/C6H7NO3S/c8-2-1-7-5(9)3-4(11)6(7)10/h2-3,9-11H,1H2
InChIKeyGADGZZIVJRNOEX-UHFFFAOYSA-N
XLogP0.39
TPSA62.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde?
The IUPAC name of 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde (CID 90831357) is 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde?
The canonical SMILES for 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde is O=CCn1c(O)cc(S)c1O.
What is the InChIKey of 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde?
The InChIKey is GADGZZIVJRNOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c8-2-1-7-5(9)3-4(11)6(7)10/h2-3,9-11H,1H2.
What are the key properties of 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde?
2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde has a molecular weight of 173.19 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde is sourced from PubChem (CID 90831357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).