2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole

C15H17NS — CID 139626432

IUPAC2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole
SMILESCSc1ccc(/C=C/c2cc(C)[nH]c2C)cc1
InChIInChI=1S/C15H17NS/c1-11-10-14(12(2)16-11)7-4-13-5-8-15(17-3)9-6-13/h4-10,16H,1-3H3/b7-4+
InChIKeyWEVMWTFHWBGAAC-QPJJXVBHSA-N
MW243.38 g/mol
LogP4.52
Rot. Bonds3

About 2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole

2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole (PubChem CID 139626432) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole
PubChem CID139626432
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole
SMILESCSc1ccc(/C=C/c2cc(C)[nH]c2C)cc1
InChIInChI=1S/C15H17NS/c1-11-10-14(12(2)16-11)7-4-13-5-8-15(17-3)9-6-13/h4-10,16H,1-3H3/b7-4+
InChIKeyWEVMWTFHWBGAAC-QPJJXVBHSA-N
XLogP4.52
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole?
The IUPAC name of 2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole (CID 139626432) is 2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole.
What is the SMILES notation for 2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole?
The canonical SMILES for 2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole is CSc1ccc(/C=C/c2cc(C)[nH]c2C)cc1.
What is the InChIKey of 2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole?
The InChIKey is WEVMWTFHWBGAAC-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H17NS/c1-11-10-14(12(2)16-11)7-4-13-5-8-15(17-3)9-6-13/h4-10,16H,1-3H3/b7-4+.
What are the key properties of 2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole?
2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole has a molecular weight of 243.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1H-pyrrole is sourced from PubChem (CID 139626432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).