3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine

C13H18BrNS — CID 117483956

IUPAC3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine
SMILESCC(C)Sc1ccc(C2CCNC2)cc1Br
InChIInChI=1S/C13H18BrNS/c1-9(2)16-13-4-3-10(7-12(13)14)11-5-6-15-8-11/h3-4,7,9,11,15H,5-6,8H2,1-2H3
InChIKeyOHCDMDVFHBADIE-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.03
Rot. Bonds3

About 3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine

3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine (PubChem CID 117483956) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine
PubChem CID117483956
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine
SMILESCC(C)Sc1ccc(C2CCNC2)cc1Br
InChIInChI=1S/C13H18BrNS/c1-9(2)16-13-4-3-10(7-12(13)14)11-5-6-15-8-11/h3-4,7,9,11,15H,5-6,8H2,1-2H3
InChIKeyOHCDMDVFHBADIE-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-pyrrolidin-3-ylphenol
CID 82622109
3-(3-bromo-4-methylphenyl)piperidine
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3-(3-propan-2-ylphenyl)pyrrolidine
CID 58484109
2-bromo-4-piperidin-3-ylaniline
CID 130039466
3-[3,4-bis(methylsulfanyl)phenyl]piperidine
CID 117386847
4-(2-bromo-4-pyrrolidin-3-ylphenyl)morpholine
CID 117496111
3-(5-bromo-2-methylsulfanylphenyl)pyrrolidine
CID 84713327
3-(4-chloro-3-methylphenyl)pyrrolidine;hydrochloride
CID 169498285
3-(4-butan-2-ylphenyl)pyrrolidine
CID 82112617
3-bromo-1-methyl-6-pyrrolidin-3-ylindazole
CID 117449510
2-(3-chloro-4-propan-2-ylsulfanylphenyl)morpholine
CID 117432500
3-(4-propan-2-ylsulfonylphenyl)pyrrolidine
CID 82499538

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine?
The IUPAC name of 3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine (CID 117483956) is 3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine.
What is the SMILES notation for 3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine?
The canonical SMILES for 3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine is CC(C)Sc1ccc(C2CCNC2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine?
The InChIKey is OHCDMDVFHBADIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-9(2)16-13-4-3-10(7-12(13)14)11-5-6-15-8-11/h3-4,7,9,11,15H,5-6,8H2,1-2H3.
What are the key properties of 3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine?
3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine has a molecular weight of 300.27 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-propan-2-ylsulfanylphenyl)pyrrolidine is sourced from PubChem (CID 117483956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).