2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine

C12H16BrNOS — CID 117486891

IUPAC2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine
SMILESCOc1c(Br)cc(C2CCCN2)cc1SC
InChIInChI=1S/C12H16BrNOS/c1-15-12-9(13)6-8(7-11(12)16-2)10-4-3-5-14-10/h6-7,10,14H,3-5H2,1-2H3
InChIKeyQJDXDKXGSGPENH-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.60
Rot. Bonds3

About 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine

2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine (PubChem CID 117486891) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine
PubChem CID117486891
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine
SMILESCOc1c(Br)cc(C2CCCN2)cc1SC
InChIInChI=1S/C12H16BrNOS/c1-15-12-9(13)6-8(7-11(12)16-2)10-4-3-5-14-10/h6-7,10,14H,3-5H2,1-2H3
InChIKeyQJDXDKXGSGPENH-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine
CID 117460049
2-(3,5-difluoro-4-methoxyphenyl)pyrrolidine
CID 77131566
2-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)pyrrolidine
CID 117355654
(2R)-2-(4-methoxy-3,5-dimethylphenyl)pyrrolidine
CID 66518898
2-(3,5-dibromo-2-methoxyphenyl)pyrrolidine
CID 3973161
2-(5-bromo-3,4-dimethoxy-2-methylphenyl)pyrrolidine
CID 117483291
2-(5-bromo-4-fluoro-2,3-dimethoxyphenyl)pyrrolidine
CID 117489210
2-(3-bromo-4,5-difluorophenyl)pyrrolidine
CID 117409353
2-bromo-6-methoxy-4-[(2R)-piperidin-2-yl]phenol
CID 131429410
(2S)-2-(4-methoxy-3,5-dimethylphenyl)piperidine;hydrochloride
CID 171195127
2-(3,4-difluoro-5-methoxyphenyl)pyrrolidine;hydrochloride
CID 146049321
5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117486236

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine?
The IUPAC name of 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine (CID 117486891) is 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine.
What is the SMILES notation for 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine?
The canonical SMILES for 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine is COc1c(Br)cc(C2CCCN2)cc1SC.
What is the InChIKey of 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine?
The InChIKey is QJDXDKXGSGPENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-15-12-9(13)6-8(7-11(12)16-2)10-4-3-5-14-10/h6-7,10,14H,3-5H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine?
2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine has a molecular weight of 302.24 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine is sourced from PubChem (CID 117486891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).