3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride

C19H23BrClNO2S — CID 69237786

IUPAC3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride
SMILESCOc1ccc(Br)cc1CSc1ccccc1COC1CCNC1.Cl
InChIInChI=1S/C19H22BrNO2S.ClH/c1-22-18-7-6-16(20)10-15(18)13-24-19-5-3-2-4-14(19)12-23-17-8-9-21-11-17;/h2-7,10,17,21H,8-9,11-13H2,1H3;1H
InChIKeyQMGNWBFBKUNGKK-UHFFFAOYSA-N
MW444.82 g/mol
LogP5.05
Rot. Bonds7

About 3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride

3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride (PubChem CID 69237786) has the molecular formula C19H23BrClNO2S and a molecular weight of 444.82 g/mol. Its IUPAC name is 3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride
PubChem CID69237786
Molecular FormulaC19H23BrClNO2S
Molecular Weight444.82 g/mol
Exact Mass443.03
IUPAC Name3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride
SMILESCOc1ccc(Br)cc1CSc1ccccc1COC1CCNC1.Cl
InChIInChI=1S/C19H22BrNO2S.ClH/c1-22-18-7-6-16(20)10-15(18)13-24-19-5-3-2-4-14(19)12-23-17-8-9-21-11-17;/h2-7,10,17,21H,8-9,11-13H2,1H3;1H
InChIKeyQMGNWBFBKUNGKK-UHFFFAOYSA-N
XLogP5.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.82
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methoxymethyl]pyrrolidine
CID 62371249
3-[[2-(4-methoxy-3-methylphenyl)phenyl]methoxy]pyrrolidine
CID 68926900
3-[(5-bromo-2-methoxyphenyl)methoxymethyl]piperidine
CID 62341089
2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
CID 22744721
3-[(3-bromophenyl)methoxy]pyrrolidine;hydrochloride
CID 53409416
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 63297828
(3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine
CID 86321972
4-[(2-methoxy-5-methylphenyl)methoxy]piperidine
CID 62159793
4-bromo-2-[(3,5-dimethylcyclohexyl)oxymethyl]-1-methoxybenzene
CID 64730795
2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone
CID 116547696
3-[(5-bromo-2-methoxyphenyl)methoxy]cyclopentan-1-amine
CID 79465786
3-[(2-fluorophenyl)methoxy]pyrrolidine
CID 14497371

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride?
The IUPAC name of 3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride (CID 69237786) is 3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride.
What is the SMILES notation for 3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride?
The canonical SMILES for 3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride is COc1ccc(Br)cc1CSc1ccccc1COC1CCNC1.Cl.
What is the InChIKey of 3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride?
The InChIKey is QMGNWBFBKUNGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2S.ClH/c1-22-18-7-6-16(20)10-15(18)13-24-19-5-3-2-4-14(19)12-23-17-8-9-21-11-17;/h2-7,10,17,21H,8-9,11-13H2,1H3;1H.
What are the key properties of 3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride?
3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride has a molecular weight of 444.82 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride is sourced from PubChem (CID 69237786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).