(4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone

C20H22ClNO2S — CID 1489025

IUPAC(4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone
SMILESCc1ccc(SCC2(O)CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClNO2S/c1-15-2-8-18(9-3-15)25-14-20(24)10-12-22(13-11-20)19(23)16-4-6-17(21)7-5-16/h2-9,24H,10-14H2,1H3
InChIKeyDJRWJTQZJNLBKU-UHFFFAOYSA-N
MW375.92 g/mol
LogP4.41
Rot. Bonds4

About (4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone (PubChem CID 1489025) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone
PubChem CID1489025
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Name(4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone
SMILESCc1ccc(SCC2(O)CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClNO2S/c1-15-2-8-18(9-3-15)25-14-20(24)10-12-22(13-11-20)19(23)16-4-6-17(21)7-5-16/h2-9,24H,10-14H2,1H3
InChIKeyDJRWJTQZJNLBKU-UHFFFAOYSA-N
XLogP4.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone (CID 1489025) is (4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone is Cc1ccc(SCC2(O)CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone?
The InChIKey is DJRWJTQZJNLBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2S/c1-15-2-8-18(9-3-15)25-14-20(24)10-12-22(13-11-20)19(23)16-4-6-17(21)7-5-16/h2-9,24H,10-14H2,1H3.
What are the key properties of (4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone has a molecular weight of 375.92 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 1489025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).