4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole

C15H25NS — CID 76749636

IUPAC4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole
SMILESCC(C)(C)CSC=CC1=NCC=C1C(C)(C)C
InChIInChI=1S/C15H25NS/c1-14(2,3)11-17-10-8-13-12(7-9-16-13)15(4,5)6/h7-8,10H,9,11H2,1-6H3
InChIKeyGEPUFNMSXFQJFA-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.71
Rot. Bonds3

About 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole

4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole (PubChem CID 76749636) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole
PubChem CID76749636
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole
SMILESCC(C)(C)CSC=CC1=NCC=C1C(C)(C)C
InChIInChI=1S/C15H25NS/c1-14(2,3)11-17-10-8-13-12(7-9-16-13)15(4,5)6/h7-8,10H,9,11H2,1-6H3
InChIKeyGEPUFNMSXFQJFA-UHFFFAOYSA-N
XLogP4.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-Ditert-butyl-2,3-dihydro-1,4-thiazepine
CID 20761824
4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole
CID 58263655
4-tert-butyl-5-[(Z)-2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole
CID 58263805
(2Z)-N-ethyl-2-(3-methylbutan-2-ylidene)thiophen-3-imine
CID 153342696

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole?
The IUPAC name of 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole (CID 76749636) is 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole is CC(C)(C)CSC=CC1=NCC=C1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole?
The InChIKey is GEPUFNMSXFQJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-14(2,3)11-17-10-8-13-12(7-9-16-13)15(4,5)6/h7-8,10H,9,11H2,1-6H3.
What are the key properties of 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole?
4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole has a molecular weight of 251.44 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole is sourced from PubChem (CID 76749636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).