3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal

C9H13NO3S — CID 90932270

IUPAC3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal
SMILESCCn1c(O)cc(SCCC=O)c1O
InChIInChI=1S/C9H13NO3S/c1-2-10-8(12)6-7(9(10)13)14-5-3-4-11/h4,6,12-13H,2-3,5H2,1H3
InChIKeyVCGIMOVBEBPUGP-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.60
Rot. Bonds5

About 3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal

3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal (PubChem CID 90932270) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal.

Molecular Properties

Compound Name3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal
PubChem CID90932270
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal
SMILESCCn1c(O)cc(SCCC=O)c1O
InChIInChI=1S/C9H13NO3S/c1-2-10-8(12)6-7(9(10)13)14-5-3-4-11/h4,6,12-13H,2-3,5H2,1H3
InChIKeyVCGIMOVBEBPUGP-UHFFFAOYSA-N
XLogP1.60
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.60
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-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal?
The IUPAC name of 3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal (CID 90932270) is 3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal.
What is the SMILES notation for 3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal?
The canonical SMILES for 3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal is CCn1c(O)cc(SCCC=O)c1O.
What is the InChIKey of 3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal?
The InChIKey is VCGIMOVBEBPUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-2-10-8(12)6-7(9(10)13)14-5-3-4-11/h4,6,12-13H,2-3,5H2,1H3.
What are the key properties of 3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal?
3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal has a molecular weight of 215.27 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal is sourced from PubChem (CID 90932270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).