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

C13H23NS — CID 58263430

IUPAC4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole
SMILESCC(C)(C)CSC1=NCC=C1C(C)(C)C
InChIInChI=1S/C13H23NS/c1-12(2,3)9-15-11-10(7-8-14-11)13(4,5)6/h7H,8-9H2,1-6H3
InChIKeyGJZRUPBCBOJAIH-UHFFFAOYSA-N
MW225.40 g/mol
LogP4.15
Rot. Bonds1

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

4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole (PubChem CID 58263430) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole
PubChem CID58263430
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole
SMILESCC(C)(C)CSC1=NCC=C1C(C)(C)C
InChIInChI=1S/C13H23NS/c1-12(2,3)9-15-11-10(7-8-14-11)13(4,5)6/h7H,8-9H2,1-6H3
InChIKeyGJZRUPBCBOJAIH-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole
CID 58263655
2-Pent-2-en-2-yl-4,5-dihydro-1,3-thiazole
CID 91379774
4-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole
CID 142794025
2-(2-Methylhex-4-en-2-yl)-4,5-dihydro-1,3-thiazole
CID 174561758
2-Hept-2-en-2-yl-4,5-dihydro-1,3-thiazole
CID 174626693

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole?
The IUPAC name of 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole (CID 58263430) is 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole is CC(C)(C)CSC1=NCC=C1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole?
The InChIKey is GJZRUPBCBOJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-12(2,3)9-15-11-10(7-8-14-11)13(4,5)6/h7H,8-9H2,1-6H3.
What are the key properties of 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole?
4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole has a molecular weight of 225.40 g/mol, XLogP of 4.15, 1 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-dimethylpropylsulfanyl)-2H-pyrrole is sourced from PubChem (CID 58263430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).