2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine

C12H16BrNS — CID 115071015

IUPAC2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine
SMILESBrc1ccc(CSCC2CCCN2)cc1
InChIInChI=1S/C12H16BrNS/c13-11-5-3-10(4-6-11)8-15-9-12-2-1-7-14-12/h3-6,12,14H,1-2,7-9H2
InChIKeyIGCOITJQFUWCOO-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.43
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine

2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine (PubChem CID 115071015) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine
PubChem CID115071015
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine
SMILESBrc1ccc(CSCC2CCCN2)cc1
InChIInChI=1S/C12H16BrNS/c13-11-5-3-10(4-6-11)8-15-9-12-2-1-7-14-12/h3-6,12,14H,1-2,7-9H2
InChIKeyIGCOITJQFUWCOO-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-bromophenyl)ethyl]pyrrolidine
CID 82088395
2-chloro-5-(pyrrolidin-2-ylmethylsulfanylmethyl)pyridine;hydrochloride
CID 71639976
2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 62766072
(2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 102820351
2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071001
2-[(2-bromophenyl)methylsulfanylmethyl]piperidine
CID 115071035
2-[(4-methylphenyl)methylsulfanylmethyl]azetidine
CID 115070984
2-(benzylsulfanylmethyl)azetidine
CID 115070954
2-(pyrrolidin-2-ylmethylsulfanylmethyl)phenol
CID 115071010
2-chloro-5-(piperidin-2-ylmethylsulfanylmethyl)pyridine;hydrochloride
CID 71639974
2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
CID 115070999
(2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 103289465

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine (CID 115071015) is 2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine is Brc1ccc(CSCC2CCCN2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine?
The InChIKey is IGCOITJQFUWCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c13-11-5-3-10(4-6-11)8-15-9-12-2-1-7-14-12/h3-6,12,14H,1-2,7-9H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine?
2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine has a molecular weight of 286.24 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine is sourced from PubChem (CID 115071015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).