2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine

C13H25NS — CID 118333716

IUPAC2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine
SMILESC=C(SCCC(C)(C)C)C1(C)CCCN1
InChIInChI=1S/C13H25NS/c1-11(13(5)7-6-9-14-13)15-10-8-12(2,3)4/h14H,1,6-10H2,2-5H3
InChIKeyWEDSKAQVQYHQQU-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.81
Rot. Bonds4

About 2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine

2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine (PubChem CID 118333716) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine
PubChem CID118333716
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine
SMILESC=C(SCCC(C)(C)C)C1(C)CCCN1
InChIInChI=1S/C13H25NS/c1-11(13(5)7-6-9-14-13)15-10-8-12(2,3)4/h14H,1,6-10H2,2-5H3
InChIKeyWEDSKAQVQYHQQU-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine?
The IUPAC name of 2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine (CID 118333716) is 2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine.
What is the SMILES notation for 2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine?
The canonical SMILES for 2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine is C=C(SCCC(C)(C)C)C1(C)CCCN1.
What is the InChIKey of 2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine?
The InChIKey is WEDSKAQVQYHQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-11(13(5)7-6-9-14-13)15-10-8-12(2,3)4/h14H,1,6-10H2,2-5H3.
What are the key properties of 2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine?
2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine has a molecular weight of 227.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylbutylsulfanyl)ethenyl]-2-methylpyrrolidine is sourced from PubChem (CID 118333716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).