[2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride

C21H31Cl2NO2S — CID 146051319

IUPAC[2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride
SMILESCl.O=C(CCN1CCCCC1)OC1CCCCC1SCc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClNO2S.ClH/c22-18-10-8-17(9-11-18)16-26-20-7-3-2-6-19(20)25-21(24)12-15-23-13-4-1-5-14-23;/h8-11,19-20H,1-7,12-16H2;1H
InChIKeyAKOFYWYITWKPTR-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.73
Rot. Bonds7

About [2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride

[2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride (PubChem CID 146051319) has the molecular formula C21H31Cl2NO2S and a molecular weight of 432.46 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride
PubChem CID146051319
Molecular FormulaC21H31Cl2NO2S
Molecular Weight432.46 g/mol
Exact Mass431.15
IUPAC Name[2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride
SMILESCl.O=C(CCN1CCCCC1)OC1CCCCC1SCc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClNO2S.ClH/c22-18-10-8-17(9-11-18)16-26-20-7-3-2-6-19(20)25-21(24)12-15-23-13-4-1-5-14-23;/h8-11,19-20H,1-7,12-16H2;1H
InChIKeyAKOFYWYITWKPTR-UHFFFAOYSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride?
The IUPAC name of [2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride (CID 146051319) is [2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride.
What is the SMILES notation for [2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride?
The canonical SMILES for [2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride is Cl.O=C(CCN1CCCCC1)OC1CCCCC1SCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride?
The InChIKey is AKOFYWYITWKPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO2S.ClH/c22-18-10-8-17(9-11-18)16-26-20-7-3-2-6-19(20)25-21(24)12-15-23-13-4-1-5-14-23;/h8-11,19-20H,1-7,12-16H2;1H.
What are the key properties of [2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride?
[2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride has a molecular weight of 432.46 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride is sourced from PubChem (CID 146051319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).