1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine

C14H20FNOS — CID 171036245

IUPAC1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine
SMILESCC(C)(C)[S@](=O)N1CCCC1c1ccccc1F
InChIInChI=1S/C14H20FNOS/c1-14(2,3)18(17)16-10-6-9-13(16)11-7-4-5-8-12(11)15/h4-5,7-8,13H,6,9-10H2,1-3H3/t13?,18-/m0/s1
InChIKeyJAMPETIMDBFZBH-UWBLVGDVSA-N
MW269.38 g/mol
LogP3.42
Rot. Bonds2

About 1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine

1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine (PubChem CID 171036245) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine
PubChem CID171036245
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine
SMILESCC(C)(C)[S@](=O)N1CCCC1c1ccccc1F
InChIInChI=1S/C14H20FNOS/c1-14(2,3)18(17)16-10-6-9-13(16)11-7-4-5-8-12(11)15/h4-5,7-8,13H,6,9-10H2,1-3H3/t13?,18-/m0/s1
InChIKeyJAMPETIMDBFZBH-UWBLVGDVSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpyrrolidine
CID 71059937
(2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpyrrolidine
CID 11242184
(2R)-1-[(S)-tert-butylsulfinyl]-2-(4-fluorophenyl)pyrrolidine
CID 46188853
(2R)-1-tert-butylsulfinyl-2-thiophen-2-ylpyrrolidine
CID 67330407
(2R)-2-(2-fluorophenyl)-1-methylsulfonylpyrrolidine
CID 51694778
3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole
CID 71728991
(2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine
CID 178095116
(2R)-1-[(R)-tert-butylsulfinyl]-2-(4-methoxyphenyl)piperidine
CID 164673653
(2R)-1-(benzenesulfonyl)-2-(2-fluorophenyl)pyrrolidine
CID 51856093
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
1-tert-butyl-2-(2-cyclopropyl-6-fluorophenyl)pyrrolidine
CID 158072717
2-(2-fluorophenyl)-1-methyl-1,4-diazepane
CID 82395310

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine?
The IUPAC name of 1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine (CID 171036245) is 1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine.
What is the SMILES notation for 1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine?
The canonical SMILES for 1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine is CC(C)(C)[S@](=O)N1CCCC1c1ccccc1F.
What is the InChIKey of 1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine?
The InChIKey is JAMPETIMDBFZBH-UWBLVGDVSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-14(2,3)18(17)16-10-6-9-13(16)11-7-4-5-8-12(11)15/h4-5,7-8,13H,6,9-10H2,1-3H3/t13?,18-/m0/s1.
What are the key properties of 1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine?
1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine has a molecular weight of 269.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine is sourced from PubChem (CID 171036245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).