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

C6H9NO2S — CID 54456708

IUPAC1-methyl-3-methylsulfanylpyrrole-2,5-diol
SMILESCSc1cc(O)n(C)c1O
InChIInChI=1S/C6H9NO2S/c1-7-5(8)3-4(10-2)6(7)9/h3,8-9H,1-2H3
InChIKeyWYRUCGVTJYXDJQ-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.16
Rot. Bonds1

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

1-methyl-3-methylsulfanylpyrrole-2,5-diol (PubChem CID 54456708) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-methyl-3-methylsulfanylpyrrole-2,5-diol
PubChem CID54456708
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name1-methyl-3-methylsulfanylpyrrole-2,5-diol
SMILESCSc1cc(O)n(C)c1O
InChIInChI=1S/C6H9NO2S/c1-7-5(8)3-4(10-2)6(7)9/h3,8-9H,1-2H3
InChIKeyWYRUCGVTJYXDJQ-UHFFFAOYSA-N
XLogP1.16
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-Ethylpyrrole-2,5-diol
CID 54068298
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-(2-Sulfanylethyl)pyrrole-2,5-diol
CID 53649574
1-(3-Cyclohexylsulfanylpropyl)pyrrole-2,5-diol
CID 53687356
1-(3-Sulfanylpropyl)pyrrole-2,5-diol
CID 53695225
1-(3-Decan-3-ylsulfanylpropyl)pyrrole-2,5-diol
CID 53755316
1-Butylpyrrole-2,5-diol
CID 53823144
3-propan-2-ylsulfanyl-1H-pyrrole-2,5-diol
CID 53832507

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfanylpyrrole-2,5-diol?
The IUPAC name of 1-methyl-3-methylsulfanylpyrrole-2,5-diol (CID 54456708) is 1-methyl-3-methylsulfanylpyrrole-2,5-diol.
What is the SMILES notation for 1-methyl-3-methylsulfanylpyrrole-2,5-diol?
The canonical SMILES for 1-methyl-3-methylsulfanylpyrrole-2,5-diol is CSc1cc(O)n(C)c1O.
What is the InChIKey of 1-methyl-3-methylsulfanylpyrrole-2,5-diol?
The InChIKey is WYRUCGVTJYXDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-7-5(8)3-4(10-2)6(7)9/h3,8-9H,1-2H3.
What are the key properties of 1-methyl-3-methylsulfanylpyrrole-2,5-diol?
1-methyl-3-methylsulfanylpyrrole-2,5-diol has a molecular weight of 159.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanylpyrrole-2,5-diol is sourced from PubChem (CID 54456708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).