3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one

C21H24FNO2S — CID 86927653

IUPAC3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(F)cc1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C21H24FNO2S/c22-18-6-8-19(9-7-18)26-15-12-20(24)23-13-10-17(11-14-23)21(25)16-4-2-1-3-5-16/h1-9,17,21,25H,10-15H2
InChIKeyVXLCUVOZDSRDOK-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.28
Rot. Bonds6

About 3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one

3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 86927653) has the molecular formula C21H24FNO2S and a molecular weight of 373.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
PubChem CID86927653
Molecular FormulaC21H24FNO2S
Molecular Weight373.49 g/mol
Exact Mass373.15
IUPAC Name3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(F)cc1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C21H24FNO2S/c22-18-6-8-19(9-7-18)26-15-12-20(24)23-13-10-17(11-14-23)21(25)16-4-2-1-3-5-16/h1-9,17,21,25H,10-15H2
InChIKeyVXLCUVOZDSRDOK-UHFFFAOYSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one (CID 86927653) is 3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one is O=C(CCSc1ccc(F)cc1)N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is VXLCUVOZDSRDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2S/c22-18-6-8-19(9-7-18)26-15-12-20(24)23-13-10-17(11-14-23)21(25)16-4-2-1-3-5-16/h1-9,17,21,25H,10-15H2.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one?
3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 373.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86927653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).