1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine

C23H29NOS — CID 3030470

IUPAC1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine
SMILESc1ccc(C2CCN(CCCOc3cccc4c3SCCC4)CC2)cc1
InChIInChI=1S/C23H29NOS/c1-2-7-19(8-3-1)20-12-15-24(16-13-20)14-6-17-25-22-11-4-9-21-10-5-18-26-23(21)22/h1-4,7-9,11,20H,5-6,10,12-18H2
InChIKeyOICHQUZIFQALDX-UHFFFAOYSA-N
MW367.56 g/mol
LogP5.37
Rot. Bonds6

About 1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine

1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine (PubChem CID 3030470) has the molecular formula C23H29NOS and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine
PubChem CID3030470
Molecular FormulaC23H29NOS
Molecular Weight367.56 g/mol
Exact Mass367.20
IUPAC Name1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine
SMILESc1ccc(C2CCN(CCCOc3cccc4c3SCCC4)CC2)cc1
InChIInChI=1S/C23H29NOS/c1-2-7-19(8-3-1)20-12-15-24(16-13-20)14-6-17-25-22-11-4-9-21-10-5-18-26-23(21)22/h1-4,7-9,11,20H,5-6,10,12-18H2
InChIKeyOICHQUZIFQALDX-UHFFFAOYSA-N
XLogP5.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine?
The IUPAC name of 1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine (CID 3030470) is 1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine is c1ccc(C2CCN(CCCOc3cccc4c3SCCC4)CC2)cc1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine?
The InChIKey is OICHQUZIFQALDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NOS/c1-2-7-19(8-3-1)20-12-15-24(16-13-20)14-6-17-25-22-11-4-9-21-10-5-18-26-23(21)22/h1-4,7-9,11,20H,5-6,10,12-18H2.
What are the key properties of 1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine?
1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine has a molecular weight of 367.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-phenylpiperidine is sourced from PubChem (CID 3030470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).