1-ethyl-3-sulfanylpyrrole-2,5-diol

C6H9NO2S — CID 90898856

IUPAC1-ethyl-3-sulfanylpyrrole-2,5-diol
SMILESCCn1c(O)cc(S)c1O
InChIInChI=1S/C6H9NO2S/c1-2-7-5(8)3-4(10)6(7)9/h3,8-10H,2H2,1H3
InChIKeyYPJLYOCTINMEBZ-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.21
Rot. Bonds1

About 1-ethyl-3-sulfanylpyrrole-2,5-diol

1-ethyl-3-sulfanylpyrrole-2,5-diol (PubChem CID 90898856) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 1-ethyl-3-sulfanylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-ethyl-3-sulfanylpyrrole-2,5-diol
PubChem CID90898856
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name1-ethyl-3-sulfanylpyrrole-2,5-diol
SMILESCCn1c(O)cc(S)c1O
InChIInChI=1S/C6H9NO2S/c1-2-7-5(8)3-4(10)6(7)9/h3,8-10H,2H2,1H3
InChIKeyYPJLYOCTINMEBZ-UHFFFAOYSA-N
XLogP1.21
TPSA45.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-sulfanylpyrrole-2,5-diol?
The IUPAC name of 1-ethyl-3-sulfanylpyrrole-2,5-diol (CID 90898856) is 1-ethyl-3-sulfanylpyrrole-2,5-diol.
What is the SMILES notation for 1-ethyl-3-sulfanylpyrrole-2,5-diol?
The canonical SMILES for 1-ethyl-3-sulfanylpyrrole-2,5-diol is CCn1c(O)cc(S)c1O.
What is the InChIKey of 1-ethyl-3-sulfanylpyrrole-2,5-diol?
The InChIKey is YPJLYOCTINMEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-2-7-5(8)3-4(10)6(7)9/h3,8-10H,2H2,1H3.
What are the key properties of 1-ethyl-3-sulfanylpyrrole-2,5-diol?
1-ethyl-3-sulfanylpyrrole-2,5-diol has a molecular weight of 159.21 g/mol, XLogP of 1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-sulfanylpyrrole-2,5-diol is sourced from PubChem (CID 90898856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).