3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine

C14H29NS — CID 123406059

IUPAC3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine
SMILESCC(C)(C)CC1CNCC1CSC(C)(C)C
InChIInChI=1S/C14H29NS/c1-13(2,3)7-11-8-15-9-12(11)10-16-14(4,5)6/h11-12,15H,7-10H2,1-6H3
InChIKeyCBAUYLUCUUKXAJ-UHFFFAOYSA-N
MW243.46 g/mol
LogP3.79
Rot. Bonds3

About 3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine

3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine (PubChem CID 123406059) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine.

Molecular Properties

Compound Name3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine
PubChem CID123406059
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine
SMILESCC(C)(C)CC1CNCC1CSC(C)(C)C
InChIInChI=1S/C14H29NS/c1-13(2,3)7-11-8-15-9-12(11)10-16-14(4,5)6/h11-12,15H,7-10H2,1-6H3
InChIKeyCBAUYLUCUUKXAJ-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine?
The IUPAC name of 3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine (CID 123406059) is 3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine.
What is the SMILES notation for 3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine?
The canonical SMILES for 3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine is CC(C)(C)CC1CNCC1CSC(C)(C)C.
What is the InChIKey of 3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine?
The InChIKey is CBAUYLUCUUKXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-13(2,3)7-11-8-15-9-12(11)10-16-14(4,5)6/h11-12,15H,7-10H2,1-6H3.
What are the key properties of 3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine?
3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine has a molecular weight of 243.46 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)pyrrolidine is sourced from PubChem (CID 123406059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).