3-tert-butyl-1-cyclopropylsulfanylpyrrolidine

C11H21NS — CID 142366543

IUPAC3-tert-butyl-1-cyclopropylsulfanylpyrrolidine
SMILESCC(C)(C)C1CCN(SC2CC2)C1
InChIInChI=1S/C11H21NS/c1-11(2,3)9-6-7-12(8-9)13-10-4-5-10/h9-10H,4-8H2,1-3H3
InChIKeyCAKHIHHDCUCVJR-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.16
Rot. Bonds2

About 3-tert-butyl-1-cyclopropylsulfanylpyrrolidine

3-tert-butyl-1-cyclopropylsulfanylpyrrolidine (PubChem CID 142366543) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 3-tert-butyl-1-cyclopropylsulfanylpyrrolidine.

Molecular Properties

Compound Name3-tert-butyl-1-cyclopropylsulfanylpyrrolidine
PubChem CID142366543
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name3-tert-butyl-1-cyclopropylsulfanylpyrrolidine
SMILESCC(C)(C)C1CCN(SC2CC2)C1
InChIInChI=1S/C11H21NS/c1-11(2,3)9-6-7-12(8-9)13-10-4-5-10/h9-10H,4-8H2,1-3H3
InChIKeyCAKHIHHDCUCVJR-UHFFFAOYSA-N
XLogP3.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-cyclopropylsulfanylpyrrolidine?
The IUPAC name of 3-tert-butyl-1-cyclopropylsulfanylpyrrolidine (CID 142366543) is 3-tert-butyl-1-cyclopropylsulfanylpyrrolidine.
What is the SMILES notation for 3-tert-butyl-1-cyclopropylsulfanylpyrrolidine?
The canonical SMILES for 3-tert-butyl-1-cyclopropylsulfanylpyrrolidine is CC(C)(C)C1CCN(SC2CC2)C1.
What is the InChIKey of 3-tert-butyl-1-cyclopropylsulfanylpyrrolidine?
The InChIKey is CAKHIHHDCUCVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-11(2,3)9-6-7-12(8-9)13-10-4-5-10/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-tert-butyl-1-cyclopropylsulfanylpyrrolidine?
3-tert-butyl-1-cyclopropylsulfanylpyrrolidine has a molecular weight of 199.36 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-cyclopropylsulfanylpyrrolidine is sourced from PubChem (CID 142366543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).