3-tert-butylsulfanylpyrrolidine

C8H17NS — CID 67293940

IUPAC3-tert-butylsulfanylpyrrolidine
SMILESCC(C)(C)SC1CCNC1
InChIInChI=1S/C8H17NS/c1-8(2,3)10-7-4-5-9-6-7/h7,9H,4-6H2,1-3H3
InChIKeyFUEPKRIAHFAAGF-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.88
Rot. Bonds1

About 3-tert-butylsulfanylpyrrolidine

3-tert-butylsulfanylpyrrolidine (PubChem CID 67293940) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-tert-butylsulfanylpyrrolidine.

Molecular Properties

Compound Name3-tert-butylsulfanylpyrrolidine
PubChem CID67293940
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-tert-butylsulfanylpyrrolidine
SMILESCC(C)(C)SC1CCNC1
InChIInChI=1S/C8H17NS/c1-8(2,3)10-7-4-5-9-6-7/h7,9H,4-6H2,1-3H3
InChIKeyFUEPKRIAHFAAGF-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanylpyrrolidine?
The IUPAC name of 3-tert-butylsulfanylpyrrolidine (CID 67293940) is 3-tert-butylsulfanylpyrrolidine.
What is the SMILES notation for 3-tert-butylsulfanylpyrrolidine?
The canonical SMILES for 3-tert-butylsulfanylpyrrolidine is CC(C)(C)SC1CCNC1.
What is the InChIKey of 3-tert-butylsulfanylpyrrolidine?
The InChIKey is FUEPKRIAHFAAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-8(2,3)10-7-4-5-9-6-7/h7,9H,4-6H2,1-3H3.
What are the key properties of 3-tert-butylsulfanylpyrrolidine?
3-tert-butylsulfanylpyrrolidine has a molecular weight of 159.30 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanylpyrrolidine is sourced from PubChem (CID 67293940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).