5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole

C15H19NS — CID 134390235

IUPAC5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole
SMILESCSc1ccc(CCCC2=CC(C)=NC2)cc1
InChIInChI=1S/C15H19NS/c1-12-10-14(11-16-12)5-3-4-13-6-8-15(17-2)9-7-13/h6-10H,3-5,11H2,1-2H3
InChIKeyDMPDJWIIXSOCBN-UHFFFAOYSA-N
MW245.39 g/mol
LogP4.13
Rot. Bonds5

About 5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole

5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole (PubChem CID 134390235) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is 5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole.

Molecular Properties

Compound Name5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole
PubChem CID134390235
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole
SMILESCSc1ccc(CCCC2=CC(C)=NC2)cc1
InChIInChI=1S/C15H19NS/c1-12-10-14(11-16-12)5-3-4-13-6-8-15(17-2)9-7-13/h6-10H,3-5,11H2,1-2H3
InChIKeyDMPDJWIIXSOCBN-UHFFFAOYSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole?
The IUPAC name of 5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole (CID 134390235) is 5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole.
What is the SMILES notation for 5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole?
The canonical SMILES for 5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole is CSc1ccc(CCCC2=CC(C)=NC2)cc1.
What is the InChIKey of 5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole?
The InChIKey is DMPDJWIIXSOCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS/c1-12-10-14(11-16-12)5-3-4-13-6-8-15(17-2)9-7-13/h6-10H,3-5,11H2,1-2H3.
What are the key properties of 5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole?
5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole has a molecular weight of 245.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-(4-methylsulfanylphenyl)propyl]-2H-pyrrole is sourced from PubChem (CID 134390235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).