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

C13H23NS — CID 58263466

IUPAC5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
SMILESCC(C)(C)CSC1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C13H23NS/c1-12(2,3)9-15-11-8-7-10(14-11)13(4,5)6/h7H,8-9H2,1-6H3
InChIKeyWZEXUYVLQPQYBY-UHFFFAOYSA-N
MW225.40 g/mol
LogP4.50
Rot. Bonds1

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

5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole (PubChem CID 58263466) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
PubChem CID58263466
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
SMILESCC(C)(C)CSC1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C13H23NS/c1-12(2,3)9-15-11-8-7-10(14-11)13(4,5)6/h7H,8-9H2,1-6H3
InChIKeyWZEXUYVLQPQYBY-UHFFFAOYSA-N
XLogP4.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole
CID 76749600
(4Z)-2,5-dimethyl-4-propylidene-1,3-thiazole
CID 143927595
2,4-ditert-butyl-5-methyl-6H-1,3-thiazine
CID 166891520
5-tert-butyl-2-methylsulfanyl-3H-pyrrole
CID 157084402
5-tert-butyl-2-methylsulfinyl-3H-pyrrole
CID 157084403
2-methylsulfanyl-5-propan-2-yl-3H-pyrrole
CID 157191115
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-lambda6-sulfane
CID 157272708
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-lambda4-sulfane
CID 157541506
methyl N-[(E)-pent-2-en-2-yl]butanimidothioate
CID 168972526

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole?
The IUPAC name of 5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole (CID 58263466) is 5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole.
What is the SMILES notation for 5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole?
The canonical SMILES for 5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole is CC(C)(C)CSC1=NC(C(C)(C)C)=CC1.
What is the InChIKey of 5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole?
The InChIKey is WZEXUYVLQPQYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-12(2,3)9-15-11-8-7-10(14-11)13(4,5)6/h7H,8-9H2,1-6H3.
What are the key properties of 5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole?
5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole has a molecular weight of 225.40 g/mol, XLogP of 4.50, 1 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-dimethylpropylsulfanyl)-3H-pyrrole is sourced from PubChem (CID 58263466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).