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

C22H29NO2S — CID 3073939

IUPAC1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol
SMILESOC(CNCCCCc1ccccc1)COc1cccc2c1SCCC2
InChIInChI=1S/C22H29NO2S/c24-20(16-23-14-5-4-10-18-8-2-1-3-9-18)17-25-21-13-6-11-19-12-7-15-26-22(19)21/h1-3,6,8-9,11,13,20,23-24H,4-5,7,10,12,14-17H2
InChIKeyRCQQFYSDEZXXHW-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.08
Rot. Bonds10

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

1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol (PubChem CID 3073939) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol
PubChem CID3073939
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol
SMILESOC(CNCCCCc1ccccc1)COc1cccc2c1SCCC2
InChIInChI=1S/C22H29NO2S/c24-20(16-23-14-5-4-10-18-8-2-1-3-9-18)17-25-21-13-6-11-19-12-7-15-26-22(19)21/h1-3,6,8-9,11,13,20,23-24H,4-5,7,10,12,14-17H2
InChIKeyRCQQFYSDEZXXHW-UHFFFAOYSA-N
XLogP4.08
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.08
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-(4-phenylbutylamino)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol (CID 3073939) is 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol is OC(CNCCCCc1ccccc1)COc1cccc2c1SCCC2.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol?
The InChIKey is RCQQFYSDEZXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S/c24-20(16-23-14-5-4-10-18-8-2-1-3-9-18)17-25-21-13-6-11-19-12-7-15-26-22(19)21/h1-3,6,8-9,11,13,20,23-24H,4-5,7,10,12,14-17H2.
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol?
1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol has a molecular weight of 371.55 g/mol, XLogP of 4.08, 10 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-(4-phenylbutylamino)propan-2-ol is sourced from PubChem (CID 3073939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).