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

C7H11NO2S — CID 90790725

IUPAC1-ethyl-3-methylsulfanylpyrrole-2,5-diol
SMILESCCn1c(O)cc(SC)c1O
InChIInChI=1S/C7H11NO2S/c1-3-8-6(9)4-5(11-2)7(8)10/h4,9-10H,3H2,1-2H3
InChIKeyJONJKQSCNNMRGA-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.64
Rot. Bonds2

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

1-ethyl-3-methylsulfanylpyrrole-2,5-diol (PubChem CID 90790725) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 1-ethyl-3-methylsulfanylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-ethyl-3-methylsulfanylpyrrole-2,5-diol
PubChem CID90790725
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name1-ethyl-3-methylsulfanylpyrrole-2,5-diol
SMILESCCn1c(O)cc(SC)c1O
InChIInChI=1S/C7H11NO2S/c1-3-8-6(9)4-5(11-2)7(8)10/h4,9-10H,3H2,1-2H3
InChIKeyJONJKQSCNNMRGA-UHFFFAOYSA-N
XLogP1.64
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylsulfanylpyrrole-2,5-diol?
The IUPAC name of 1-ethyl-3-methylsulfanylpyrrole-2,5-diol (CID 90790725) is 1-ethyl-3-methylsulfanylpyrrole-2,5-diol.
What is the SMILES notation for 1-ethyl-3-methylsulfanylpyrrole-2,5-diol?
The canonical SMILES for 1-ethyl-3-methylsulfanylpyrrole-2,5-diol is CCn1c(O)cc(SC)c1O.
What is the InChIKey of 1-ethyl-3-methylsulfanylpyrrole-2,5-diol?
The InChIKey is JONJKQSCNNMRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-3-8-6(9)4-5(11-2)7(8)10/h4,9-10H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-methylsulfanylpyrrole-2,5-diol?
1-ethyl-3-methylsulfanylpyrrole-2,5-diol has a molecular weight of 173.24 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylsulfanylpyrrole-2,5-diol is sourced from PubChem (CID 90790725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).