3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine

C15H31NS — CID 123391565

IUPAC3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine
SMILESCCC(C)(C)SCC1CNCC1CC(C)(C)C
InChIInChI=1S/C15H31NS/c1-7-15(5,6)17-11-13-10-16-9-12(13)8-14(2,3)4/h12-13,16H,7-11H2,1-6H3
InChIKeyROLSUSPNJOISFD-UHFFFAOYSA-N
MW257.49 g/mol
LogP4.18
Rot. Bonds5

About 3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine

3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine (PubChem CID 123391565) has the molecular formula C15H31NS and a molecular weight of 257.49 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine
PubChem CID123391565
Molecular FormulaC15H31NS
Molecular Weight257.49 g/mol
Exact Mass257.22
IUPAC Name3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine
SMILESCCC(C)(C)SCC1CNCC1CC(C)(C)C
InChIInChI=1S/C15H31NS/c1-7-15(5,6)17-11-13-10-16-9-12(13)8-14(2,3)4/h12-13,16H,7-11H2,1-6H3
InChIKeyROLSUSPNJOISFD-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine (CID 123391565) is 3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine is CCC(C)(C)SCC1CNCC1CC(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine?
The InChIKey is ROLSUSPNJOISFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS/c1-7-15(5,6)17-11-13-10-16-9-12(13)8-14(2,3)4/h12-13,16H,7-11H2,1-6H3.
What are the key properties of 3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine?
3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine has a molecular weight of 257.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-(2-methylbutan-2-ylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 123391565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).