3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine

C12H16BrNS — CID 84813773

IUPAC3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine
SMILESCSc1ccc(CC2CCNC2)cc1Br
InChIInChI=1S/C12H16BrNS/c1-15-12-3-2-9(7-11(12)13)6-10-4-5-14-8-10/h2-3,7,10,14H,4-6,8H2,1H3
InChIKeyDTVVEDJCVKUXQB-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.32
Rot. Bonds3

About 3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine

3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine (PubChem CID 84813773) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine
PubChem CID84813773
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine
SMILESCSc1ccc(CC2CCNC2)cc1Br
InChIInChI=1S/C12H16BrNS/c1-15-12-3-2-9(7-11(12)13)6-10-4-5-14-8-10/h2-3,7,10,14H,4-6,8H2,1H3
InChIKeyDTVVEDJCVKUXQB-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine
CID 84812337
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3-[(5-fluoro-2-methylsulfanylphenyl)methyl]pyrrolidine
CID 84790383
3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine
CID 84809637
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434
2-bromo-6-methyl-4-(pyrrolidin-3-ylmethyl)phenol
CID 84808877
3-[(3,4-dichlorophenyl)methyl]pyrrolidine
CID 82158944
3-[(3-bromo-4-cyclopropylphenyl)methyl]piperidine
CID 84815306
1-[2-bromo-4-(piperidin-3-ylmethyl)phenyl]-N,N-dimethylmethanamine
CID 117496154
3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
3-[2-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine
CID 84713269
4-[(3-bromo-4-fluorophenyl)methyl]azepane
CID 83262334

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine (CID 84813773) is 3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine is CSc1ccc(CC2CCNC2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine?
The InChIKey is DTVVEDJCVKUXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-15-12-3-2-9(7-11(12)13)6-10-4-5-14-8-10/h2-3,7,10,14H,4-6,8H2,1H3.
What are the key properties of 3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine?
3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine has a molecular weight of 286.24 g/mol, XLogP of 3.32, 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-methylsulfanylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 84813773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).