3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol

C13H18N2O2S — CID 57146873

IUPAC3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol
SMILESCSc1cc(O)n(CC#CCN2CCCC2)c1O
InChIInChI=1S/C13H18N2O2S/c1-18-11-10-12(16)15(13(11)17)9-5-4-8-14-6-2-3-7-14/h10,16-17H,2-3,6-9H2,1H3
InChIKeyHHLYDUVDLRQFTG-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.72
Rot. Bonds3

About 3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol

3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol (PubChem CID 57146873) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol
PubChem CID57146873
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol
SMILESCSc1cc(O)n(CC#CCN2CCCC2)c1O
InChIInChI=1S/C13H18N2O2S/c1-18-11-10-12(16)15(13(11)17)9-5-4-8-14-6-2-3-7-14/h10,16-17H,2-3,6-9H2,1H3
InChIKeyHHLYDUVDLRQFTG-UHFFFAOYSA-N
XLogP1.72
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol?
The IUPAC name of 3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol (CID 57146873) is 3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol?
The canonical SMILES for 3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol is CSc1cc(O)n(CC#CCN2CCCC2)c1O.
What is the InChIKey of 3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol?
The InChIKey is HHLYDUVDLRQFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-18-11-10-12(16)15(13(11)17)9-5-4-8-14-6-2-3-7-14/h10,16-17H,2-3,6-9H2,1H3.
What are the key properties of 3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol?
3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol has a molecular weight of 266.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol is sourced from PubChem (CID 57146873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).