[4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone

C25H25NO2S — CID 58174493

IUPAC[4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone
SMILESCc1ccc(Sc2ccccc2C2(O)CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H25NO2S/c1-19-11-13-21(14-12-19)29-23-10-6-5-9-22(23)25(28)15-17-26(18-16-25)24(27)20-7-3-2-4-8-20/h2-14,28H,15-18H2,1H3
InChIKeyWRWCBEDBMQKWAP-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.27
Rot. Bonds4

About [4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone

[4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone (PubChem CID 58174493) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is [4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone
PubChem CID58174493
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name[4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone
SMILESCc1ccc(Sc2ccccc2C2(O)CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H25NO2S/c1-19-11-13-21(14-12-19)29-23-10-6-5-9-22(23)25(28)15-17-26(18-16-25)24(27)20-7-3-2-4-8-20/h2-14,28H,15-18H2,1H3
InChIKeyWRWCBEDBMQKWAP-UHFFFAOYSA-N
XLogP5.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone (CID 58174493) is [4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone is Cc1ccc(Sc2ccccc2C2(O)CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone?
The InChIKey is WRWCBEDBMQKWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-19-11-13-21(14-12-19)29-23-10-6-5-9-22(23)25(28)15-17-26(18-16-25)24(27)20-7-3-2-4-8-20/h2-14,28H,15-18H2,1H3.
What are the key properties of [4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone?
[4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 403.55 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 58174493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).