5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole

C13H17NO2S — CID 30470588

IUPAC5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole
SMILESCOc1cccc(OCCSC2=NCCC2)c1
InChIInChI=1S/C13H17NO2S/c1-15-11-4-2-5-12(10-11)16-8-9-17-13-6-3-7-14-13/h2,4-5,10H,3,6-9H2,1H3
InChIKeyGMRHKNPYZYGHNV-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.00
Rot. Bonds5

About 5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole

5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole (PubChem CID 30470588) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole
PubChem CID30470588
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole
SMILESCOc1cccc(OCCSC2=NCCC2)c1
InChIInChI=1S/C13H17NO2S/c1-15-11-4-2-5-12(10-11)16-8-9-17-13-6-3-7-14-13/h2,4-5,10H,3,6-9H2,1H3
InChIKeyGMRHKNPYZYGHNV-UHFFFAOYSA-N
XLogP3.00
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 103601143
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2-(3-methoxyphenoxy)-N,N-dimethylethanamine
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1-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 141365306
3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
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CID 94686427
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875364
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24670947
3-(3-methoxyphenoxy)-1-phenylpropan-1-amine;hydrochloride
CID 70582417
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CID 2251913

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole (CID 30470588) is 5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole is COc1cccc(OCCSC2=NCCC2)c1.
What is the InChIKey of 5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is GMRHKNPYZYGHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-15-11-4-2-5-12(10-11)16-8-9-17-13-6-3-7-14-13/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of 5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole?
5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 251.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 30470588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).