4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole

C15H21NS — CID 166788724

IUPAC4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole
SMILESC=C(C)SCC1=NC(/C=C(C)\C=C\C)=C(C)C1
InChIInChI=1S/C15H21NS/c1-6-7-12(4)8-15-13(5)9-14(16-15)10-17-11(2)3/h6-8H,2,9-10H2,1,3-5H3/b7-6+,12-8-
InChIKeyLLSXBKRAZZLFKH-KWUPLBGHSA-N
MW247.41 g/mol
LogP4.89
Rot. Bonds5

About 4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole

4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole (PubChem CID 166788724) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole.

Molecular Properties

Compound Name4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole
PubChem CID166788724
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole
SMILESC=C(C)SCC1=NC(/C=C(C)\C=C\C)=C(C)C1
InChIInChI=1S/C15H21NS/c1-6-7-12(4)8-15-13(5)9-14(16-15)10-17-11(2)3/h6-8H,2,9-10H2,1,3-5H3/b7-6+,12-8-
InChIKeyLLSXBKRAZZLFKH-KWUPLBGHSA-N
XLogP4.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole?
The IUPAC name of 4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole (CID 166788724) is 4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole.
What is the SMILES notation for 4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole?
The canonical SMILES for 4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole is C=C(C)SCC1=NC(/C=C(C)\C=C\C)=C(C)C1.
What is the InChIKey of 4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole?
The InChIKey is LLSXBKRAZZLFKH-KWUPLBGHSA-N. The full InChI is InChI=1S/C15H21NS/c1-6-7-12(4)8-15-13(5)9-14(16-15)10-17-11(2)3/h6-8H,2,9-10H2,1,3-5H3/b7-6+,12-8-.
What are the key properties of 4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole?
4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole has a molecular weight of 247.41 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole is sourced from PubChem (CID 166788724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).