1-tert-butylsulfinylpyrrolidine

C8H17NOS — CID 123701742

IUPAC1-tert-butylsulfinylpyrrolidine
SMILESCC(C)(C)S(=O)N1CCCC1
InChIInChI=1S/C8H17NOS/c1-8(2,3)11(10)9-6-4-5-7-9/h4-7H2,1-3H3
InChIKeyZLPIVLSJQMBKBD-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.54
Rot. Bonds1

About 1-tert-butylsulfinylpyrrolidine

1-tert-butylsulfinylpyrrolidine (PubChem CID 123701742) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 1-tert-butylsulfinylpyrrolidine.

Molecular Properties

Compound Name1-tert-butylsulfinylpyrrolidine
PubChem CID123701742
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name1-tert-butylsulfinylpyrrolidine
SMILESCC(C)(C)S(=O)N1CCCC1
InChIInChI=1S/C8H17NOS/c1-8(2,3)11(10)9-6-4-5-7-9/h4-7H2,1-3H3
InChIKeyZLPIVLSJQMBKBD-UHFFFAOYSA-N
XLogP1.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfinylpyrrolidine?
The IUPAC name of 1-tert-butylsulfinylpyrrolidine (CID 123701742) is 1-tert-butylsulfinylpyrrolidine.
What is the SMILES notation for 1-tert-butylsulfinylpyrrolidine?
The canonical SMILES for 1-tert-butylsulfinylpyrrolidine is CC(C)(C)S(=O)N1CCCC1.
What is the InChIKey of 1-tert-butylsulfinylpyrrolidine?
The InChIKey is ZLPIVLSJQMBKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-8(2,3)11(10)9-6-4-5-7-9/h4-7H2,1-3H3.
What are the key properties of 1-tert-butylsulfinylpyrrolidine?
1-tert-butylsulfinylpyrrolidine has a molecular weight of 175.30 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinylpyrrolidine is sourced from PubChem (CID 123701742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).