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

C23H29NO2S — CID 3073934

IUPAC1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol
SMILESOC(COc1cccc2c1SCCC2)CN1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H29NO2S/c25-21(17-26-22-10-4-8-20-9-5-15-27-23(20)22)16-24-13-11-19(12-14-24)18-6-2-1-3-7-18/h1-4,6-8,10,19,21,25H,5,9,11-17H2
InChIKeyZEROLGWVEICMFN-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.34
Rot. Bonds6

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

1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol (PubChem CID 3073934) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol
PubChem CID3073934
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol
SMILESOC(COc1cccc2c1SCCC2)CN1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H29NO2S/c25-21(17-26-22-10-4-8-20-9-5-15-27-23(20)22)16-24-13-11-19(12-14-24)18-6-2-1-3-7-18/h1-4,6-8,10,19,21,25H,5,9,11-17H2
InChIKeyZEROLGWVEICMFN-UHFFFAOYSA-N
XLogP4.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol (CID 3073934) is 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol is OC(COc1cccc2c1SCCC2)CN1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol?
The InChIKey is ZEROLGWVEICMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c25-21(17-26-22-10-4-8-20-9-5-15-27-23(20)22)16-24-13-11-19(12-14-24)18-6-2-1-3-7-18/h1-4,6-8,10,19,21,25H,5,9,11-17H2.
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol?
1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylpiperidin-1-yl)propan-2-ol has a molecular weight of 383.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 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-phenylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 3073934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).