1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine

C23H29NO3S — CID 57233985

IUPAC1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine
SMILESCOc1ccccc1C1CCN(CCOSc2cccc3c2OCCC3)CC1
InChIInChI=1S/C23H29NO3S/c1-25-21-9-3-2-8-20(21)18-11-13-24(14-12-18)15-17-27-28-22-10-4-6-19-7-5-16-26-23(19)22/h2-4,6,8-10,18H,5,7,11-17H2,1H3
InChIKeyYHZLXIHDSQKZRS-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.92
Rot. Bonds7

About 1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine

1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine (PubChem CID 57233985) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine
PubChem CID57233985
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine
SMILESCOc1ccccc1C1CCN(CCOSc2cccc3c2OCCC3)CC1
InChIInChI=1S/C23H29NO3S/c1-25-21-9-3-2-8-20(21)18-11-13-24(14-12-18)15-17-27-28-22-10-4-6-19-7-5-16-26-23(19)22/h2-4,6,8-10,18H,5,7,11-17H2,1H3
InChIKeyYHZLXIHDSQKZRS-UHFFFAOYSA-N
XLogP4.92
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine?
The IUPAC name of 1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine (CID 57233985) is 1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine is COc1ccccc1C1CCN(CCOSc2cccc3c2OCCC3)CC1.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine?
The InChIKey is YHZLXIHDSQKZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-25-21-9-3-2-8-20(21)18-11-13-24(14-12-18)15-17-27-28-22-10-4-6-19-7-5-16-26-23(19)22/h2-4,6,8-10,18H,5,7,11-17H2,1H3.
What are the key properties of 1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine?
1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine has a molecular weight of 399.56 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine is sourced from PubChem (CID 57233985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).