3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole

C10H17NS — CID 142794032

IUPAC3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole
SMILESCSC1=NC(C)C(C(C)(C)C)=C1
InChIInChI=1S/C10H17NS/c1-7-8(10(2,3)4)6-9(11-7)12-5/h6-7H,1-5H3
InChIKeyYALXBYWLSSDYIO-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.12
Rot. Bonds

About 3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole

3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole (PubChem CID 142794032) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole
PubChem CID142794032
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole
SMILESCSC1=NC(C)C(C(C)(C)C)=C1
InChIInChI=1S/C10H17NS/c1-7-8(10(2,3)4)6-9(11-7)12-5/h6-7H,1-5H3
InChIKeyYALXBYWLSSDYIO-UHFFFAOYSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole
CID 142794025

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole?
The IUPAC name of 3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole (CID 142794032) is 3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole.
What is the SMILES notation for 3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole?
The canonical SMILES for 3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole is CSC1=NC(C)C(C(C)(C)C)=C1.
What is the InChIKey of 3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole?
The InChIKey is YALXBYWLSSDYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-7-8(10(2,3)4)6-9(11-7)12-5/h6-7H,1-5H3.
What are the key properties of 3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole?
3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole has a molecular weight of 183.32 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole is sourced from PubChem (CID 142794032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).