1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol

C21H27NO2S — CID 3073940

IUPAC1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol
SMILESOC(CNCCCc1ccccc1)COc1cccc2c1SCCC2
InChIInChI=1S/C21H27NO2S/c23-19(15-22-13-5-9-17-7-2-1-3-8-17)16-24-20-12-4-10-18-11-6-14-25-21(18)20/h1-4,7-8,10,12,19,22-23H,5-6,9,11,13-16H2
InChIKeyXJPPEPXJMDIVJU-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.69
Rot. Bonds9

About 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol

1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol (PubChem CID 3073940) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol
PubChem CID3073940
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol
SMILESOC(CNCCCc1ccccc1)COc1cccc2c1SCCC2
InChIInChI=1S/C21H27NO2S/c23-19(15-22-13-5-9-17-7-2-1-3-8-17)16-24-20-12-4-10-18-11-6-14-25-21(18)20/h1-4,7-8,10,12,19,22-23H,5-6,9,11,13-16H2
InChIKeyXJPPEPXJMDIVJU-UHFFFAOYSA-N
XLogP3.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol (CID 3073940) is 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol is OC(CNCCCc1ccccc1)COc1cccc2c1SCCC2.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol?
The InChIKey is XJPPEPXJMDIVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c23-19(15-22-13-5-9-17-7-2-1-3-8-17)16-24-20-12-4-10-18-11-6-14-25-21(18)20/h1-4,7-8,10,12,19,22-23H,5-6,9,11,13-16H2.
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol?
1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol has a molecular weight of 357.52 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol is sourced from PubChem (CID 3073940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).