3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal

C10H15NO3S — CID 91076881

IUPAC3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal
SMILESCCCn1c(O)cc(SCCC=O)c1O
InChIInChI=1S/C10H15NO3S/c1-2-4-11-9(13)7-8(10(11)14)15-6-3-5-12/h5,7,13-14H,2-4,6H2,1H3
InChIKeyWBBQIAKUZQKPIN-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.99
Rot. Bonds6

About 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal

3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal (PubChem CID 91076881) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal.

Molecular Properties

Compound Name3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal
PubChem CID91076881
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal
SMILESCCCn1c(O)cc(SCCC=O)c1O
InChIInChI=1S/C10H15NO3S/c1-2-4-11-9(13)7-8(10(11)14)15-6-3-5-12/h5,7,13-14H,2-4,6H2,1H3
InChIKeyWBBQIAKUZQKPIN-UHFFFAOYSA-N
XLogP1.99
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal?
The IUPAC name of 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal (CID 91076881) is 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal.
What is the SMILES notation for 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal?
The canonical SMILES for 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal is CCCn1c(O)cc(SCCC=O)c1O.
What is the InChIKey of 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal?
The InChIKey is WBBQIAKUZQKPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-2-4-11-9(13)7-8(10(11)14)15-6-3-5-12/h5,7,13-14H,2-4,6H2,1H3.
What are the key properties of 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal?
3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal has a molecular weight of 229.30 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal is sourced from PubChem (CID 91076881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).