5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole

C15H25NS — CID 76749600

IUPAC5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole
SMILESCC(C)(C)CSC=CC1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C15H25NS/c1-14(2,3)11-17-10-9-12-7-8-13(16-12)15(4,5)6/h8-10H,7,11H2,1-6H3
InChIKeyBEOFYCDJUCCHJX-UHFFFAOYSA-N
MW251.44 g/mol
LogP5.05
Rot. Bonds3

About 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole

5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole (PubChem CID 76749600) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole
PubChem CID76749600
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole
SMILESCC(C)(C)CSC=CC1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C15H25NS/c1-14(2,3)11-17-10-9-12-7-8-13(16-12)15(4,5)6/h8-10H,7,11H2,1-6H3
InChIKeyBEOFYCDJUCCHJX-UHFFFAOYSA-N
XLogP5.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
CID 58263466
5-tert-butyl-2-[(E)-2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole
CID 58263591
5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole
CID 58263926
(Z)-N-(2-ethylsulfanyl-5-methyl-2,3-dihydrothiophen-4-yl)hex-4-en-3-imine
CID 123368446
5-tert-butyl-2-methylsulfanyl-3H-pyrrole
CID 157084402
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-lambda4-sulfane
CID 157541506

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole?
The IUPAC name of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole (CID 76749600) is 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole.
What is the SMILES notation for 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole?
The canonical SMILES for 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole is CC(C)(C)CSC=CC1=NC(C(C)(C)C)=CC1.
What is the InChIKey of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole?
The InChIKey is BEOFYCDJUCCHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-14(2,3)11-17-10-9-12-7-8-13(16-12)15(4,5)6/h8-10H,7,11H2,1-6H3.
What are the key properties of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole?
5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole has a molecular weight of 251.44 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole is sourced from PubChem (CID 76749600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).