3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol

C8H9NO2S — CID 90801685

IUPAC3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol
SMILESC#CCn1c(O)cc(SC)c1O
InChIInChI=1S/C8H9NO2S/c1-3-4-9-7(10)5-6(12-2)8(9)11/h1,5,10-11H,4H2,2H3
InChIKeyCZCMCSLSYPJALF-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.25
Rot. Bonds2

About 3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol

3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol (PubChem CID 90801685) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol
PubChem CID90801685
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol
SMILESC#CCn1c(O)cc(SC)c1O
InChIInChI=1S/C8H9NO2S/c1-3-4-9-7(10)5-6(12-2)8(9)11/h1,5,10-11H,4H2,2H3
InChIKeyCZCMCSLSYPJALF-UHFFFAOYSA-N
XLogP1.25
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-prop-2-ynylpyrrole-2,5-diol?
The IUPAC name of 3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol (CID 90801685) is 3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol.
What is the SMILES notation for 3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol?
The canonical SMILES for 3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol is C#CCn1c(O)cc(SC)c1O.
What is the InChIKey of 3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol?
The InChIKey is CZCMCSLSYPJALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-3-4-9-7(10)5-6(12-2)8(9)11/h1,5,10-11H,4H2,2H3.
What are the key properties of 3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol?
3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol has a molecular weight of 183.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol is sourced from PubChem (CID 90801685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).