(2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine

C14H20BrNOS — CID 44603716

IUPAC(2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine
SMILESCC(C)(C)[S@](=O)N1CCC[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNOS/c1-14(2,3)18(17)16-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9,13H,4-5,10H2,1-3H3/t13-,18-/m0/s1
InChIKeySLLHFKCVMYAALT-UGSOOPFHSA-N
MW330.29 g/mol
LogP4.05
Rot. Bonds2

About (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine

(2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine (PubChem CID 44603716) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine
PubChem CID44603716
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name(2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine
SMILESCC(C)(C)[S@](=O)N1CCC[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNOS/c1-14(2,3)18(17)16-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9,13H,4-5,10H2,1-3H3/t13-,18-/m0/s1
InChIKeySLLHFKCVMYAALT-UGSOOPFHSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Bromophenyl)-1-methylpyrrolidine
CID 284897
1-(4-Bromobenzyl)pyrrolidine
CID 12738004
(4-Bromophenyl)(pyrrolidin-1-yl)methanethione
CID 622907
4-Bromo-N,N-diisopropylbenzylamine
CID 598770
2-(4-Bromophenyl)pyrrolidine
CID 4281494
2-(4-Bromobenzyl)isothiazolidine 1,1-dioxide
CID 47176171
N-[(4-bromophenyl)methyl]-N-methylmethanesulfonamide
CID 60681431
N-[(4-bromophenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 76328427
(R)-1-((S)-2-Methyl-propane-2-sulfinyl)-2-(4-fluorophenyl)-pyrrolidine
CID 46188853
2-(3-Bromophenyl)-1-methylpyrrolidine
CID 284900
(S)-1-((S)-tert-butylsulfinyl)-2-(4-fluorophenyl)pyrrolidine
CID 46188860
(2S)-1-[(R)-tert-butylsulfinyl]-2-(4-fluorophenyl)pyrrolidine
CID 57333505

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine?
The IUPAC name of (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine (CID 44603716) is (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine?
The canonical SMILES for (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine is CC(C)(C)[S@](=O)N1CCC[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine?
The InChIKey is SLLHFKCVMYAALT-UGSOOPFHSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-14(2,3)18(17)16-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9,13H,4-5,10H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine?
(2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine has a molecular weight of 330.29 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-1-[(S)-tert-butylsulfinyl]pyrrolidine is sourced from PubChem (CID 44603716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).