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

C8H13NO2S — CID 91139107

IUPAC1-ethyl-3-ethylsulfanylpyrrole-2,5-diol
SMILESCCSc1cc(O)n(CC)c1O
InChIInChI=1S/C8H13NO2S/c1-3-9-7(10)5-6(8(9)11)12-4-2/h5,10-11H,3-4H2,1-2H3
InChIKeyBVIXEEXJFPTYCV-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.03
Rot. Bonds3

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

1-ethyl-3-ethylsulfanylpyrrole-2,5-diol (PubChem CID 91139107) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-ethyl-3-ethylsulfanylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-ethyl-3-ethylsulfanylpyrrole-2,5-diol
PubChem CID91139107
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-ethyl-3-ethylsulfanylpyrrole-2,5-diol
SMILESCCSc1cc(O)n(CC)c1O
InChIInChI=1S/C8H13NO2S/c1-3-9-7(10)5-6(8(9)11)12-4-2/h5,10-11H,3-4H2,1-2H3
InChIKeyBVIXEEXJFPTYCV-UHFFFAOYSA-N
XLogP2.03
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813
2-Hydroxy-5-(methylsulfanyl)-1[2-(hydroxy)ethyl]-pyrrole
CID 129738200
Oxy-5-(methylsulfanyl)-1-[2-(vinyloxy)ethyl]pyrrole
CID 129744585
1-[4-(Dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrole-2,5-diol
CID 53632382
1-(5-Decan-5-ylsulfanylpentyl)pyrrole-2,5-diol
CID 53633843
1-(2-Sulfanylethyl)pyrrole-2,5-diol
CID 53649574
3-cyclohexylsulfanyl-1H-pyrrole-2,5-diol
CID 53656523
3-(2-Hydroxypropylsulfinyl)-1-tetracosylpyrrole-2,5-diol
CID 53660934
1-(3-Cyclohexylsulfanylpropyl)pyrrole-2,5-diol
CID 53687356
1-(3-Sulfanylpropyl)pyrrole-2,5-diol
CID 53695225
1-(2-Ethylhexyl)-3-(4-hydroxybutylsulfinyl)pyrrole-2,5-diol
CID 53717731
1-Docos-1-enyl-3-(2-hydroxybutylsulfinyl)pyrrole-2,5-diol
CID 53741916

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-ethylsulfanylpyrrole-2,5-diol?
The IUPAC name of 1-ethyl-3-ethylsulfanylpyrrole-2,5-diol (CID 91139107) is 1-ethyl-3-ethylsulfanylpyrrole-2,5-diol.
What is the SMILES notation for 1-ethyl-3-ethylsulfanylpyrrole-2,5-diol?
The canonical SMILES for 1-ethyl-3-ethylsulfanylpyrrole-2,5-diol is CCSc1cc(O)n(CC)c1O.
What is the InChIKey of 1-ethyl-3-ethylsulfanylpyrrole-2,5-diol?
The InChIKey is BVIXEEXJFPTYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-9-7(10)5-6(8(9)11)12-4-2/h5,10-11H,3-4H2,1-2H3.
What are the key properties of 1-ethyl-3-ethylsulfanylpyrrole-2,5-diol?
1-ethyl-3-ethylsulfanylpyrrole-2,5-diol has a molecular weight of 187.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-ethylsulfanylpyrrole-2,5-diol is sourced from PubChem (CID 91139107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).