1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine

C13H27NS — CID 118603836

IUPAC1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine
SMILESCC(C)(C)CSC1CCN(C(C)(C)C)C1
InChIInChI=1S/C13H27NS/c1-12(2,3)10-15-11-7-8-14(9-11)13(4,5)6/h11H,7-10H2,1-6H3
InChIKeyOAOJIZHMZAVQLZ-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.64
Rot. Bonds2

About 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine

1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine (PubChem CID 118603836) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine
PubChem CID118603836
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine
SMILESCC(C)(C)CSC1CCN(C(C)(C)C)C1
InChIInChI=1S/C13H27NS/c1-12(2,3)10-15-11-7-8-14(9-11)13(4,5)6/h11H,7-10H2,1-6H3
InChIKeyOAOJIZHMZAVQLZ-UHFFFAOYSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine?
The IUPAC name of 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine (CID 118603836) is 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine.
What is the SMILES notation for 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine?
The canonical SMILES for 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine is CC(C)(C)CSC1CCN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine?
The InChIKey is OAOJIZHMZAVQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-12(2,3)10-15-11-7-8-14(9-11)13(4,5)6/h11H,7-10H2,1-6H3.
What are the key properties of 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine?
1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine has a molecular weight of 229.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine is sourced from PubChem (CID 118603836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).