2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole

C16H21NS — CID 143604604

IUPAC2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole
SMILESCCC(C)c1ccc(-c2ccc(SC)cc2)n1C
InChIInChI=1S/C16H21NS/c1-5-12(2)15-10-11-16(17(15)3)13-6-8-14(18-4)9-7-13/h6-12H,5H2,1-4H3
InChIKeyJZRNTZCFRFVILN-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.93
Rot. Bonds4

About 2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole

2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole (PubChem CID 143604604) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole.

Molecular Properties

Compound Name2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole
PubChem CID143604604
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole
SMILESCCC(C)c1ccc(-c2ccc(SC)cc2)n1C
InChIInChI=1S/C16H21NS/c1-5-12(2)15-10-11-16(17(15)3)13-6-8-14(18-4)9-7-13/h6-12H,5H2,1-4H3
InChIKeyJZRNTZCFRFVILN-UHFFFAOYSA-N
XLogP4.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole?
The IUPAC name of 2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole (CID 143604604) is 2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole.
What is the SMILES notation for 2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole?
The canonical SMILES for 2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole is CCC(C)c1ccc(-c2ccc(SC)cc2)n1C.
What is the InChIKey of 2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole?
The InChIKey is JZRNTZCFRFVILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-5-12(2)15-10-11-16(17(15)3)13-6-8-14(18-4)9-7-13/h6-12H,5H2,1-4H3.
What are the key properties of 2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole?
2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole has a molecular weight of 259.42 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-methyl-5-(4-methylsulfanylphenyl)pyrrole is sourced from PubChem (CID 143604604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).