4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol

C21H24FNO2S — CID 23346249

IUPAC4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol
SMILESO=S(C1=CCN(C(CCCO)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H24FNO2S/c22-18-10-8-17(9-11-18)21(7-4-16-24)23-14-12-20(13-15-23)26(25)19-5-2-1-3-6-19/h1-3,5-6,8-12,21,24H,4,7,13-16H2
InChIKeyIUCRAOLBWRRJNO-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.04
Rot. Bonds7

About 4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol

4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol (PubChem CID 23346249) has the molecular formula C21H24FNO2S and a molecular weight of 373.49 g/mol. Its IUPAC name is 4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol
PubChem CID23346249
Molecular FormulaC21H24FNO2S
Molecular Weight373.49 g/mol
Exact Mass373.15
IUPAC Name4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol
SMILESO=S(C1=CCN(C(CCCO)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H24FNO2S/c22-18-10-8-17(9-11-18)21(7-4-16-24)23-14-12-20(13-15-23)26(25)19-5-2-1-3-6-19/h1-3,5-6,8-12,21,24H,4,7,13-16H2
InChIKeyIUCRAOLBWRRJNO-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol (CID 23346249) is 4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol is O=S(C1=CCN(C(CCCO)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol?
The InChIKey is IUCRAOLBWRRJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2S/c22-18-10-8-17(9-11-18)21(7-4-16-24)23-14-12-20(13-15-23)26(25)19-5-2-1-3-6-19/h1-3,5-6,8-12,21,24H,4,7,13-16H2.
What are the key properties of 4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol?
4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol has a molecular weight of 373.49 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 23346249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).