3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole

C11H15NOS — CID 11310322

IUPAC3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole
SMILESCCC#Cc1cc(OC)n(C)c1SC
InChIInChI=1S/C11H15NOS/c1-5-6-7-9-8-10(13-3)12(2)11(9)14-4/h8H,5H2,1-4H3
InChIKeyYFAWXWNIHFNSCC-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.52
Rot. Bonds2

About 3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole

3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole (PubChem CID 11310322) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole.

Molecular Properties

Compound Name3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole
PubChem CID11310322
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole
SMILESCCC#Cc1cc(OC)n(C)c1SC
InChIInChI=1S/C11H15NOS/c1-5-6-7-9-8-10(13-3)12(2)11(9)14-4/h8H,5H2,1-4H3
InChIKeyYFAWXWNIHFNSCC-UHFFFAOYSA-N
XLogP2.52
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole?
The IUPAC name of 3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole (CID 11310322) is 3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole.
What is the SMILES notation for 3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole?
The canonical SMILES for 3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole is CCC#Cc1cc(OC)n(C)c1SC.
What is the InChIKey of 3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole?
The InChIKey is YFAWXWNIHFNSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-5-6-7-9-8-10(13-3)12(2)11(9)14-4/h8H,5H2,1-4H3.
What are the key properties of 3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole?
3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole has a molecular weight of 209.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-ynyl-5-methoxy-1-methyl-2-methylsulfanylpyrrole is sourced from PubChem (CID 11310322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).