[(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate

C21H30ClNO2S — CID 1240784

IUPAC[(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate
SMILESO=C(CCN1CCCCC1)O[C@H]1CCCC[C@@H]1SCc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClNO2S/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/t19-,20-/m0/s1
InChIKeyVAVXGZXHFVMMQV-PMACEKPBSA-N
MW396.00 g/mol
LogP5.30
Rot. Bonds7

About [(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate

[(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate (PubChem CID 1240784) has the molecular formula C21H30ClNO2S and a molecular weight of 396.00 g/mol. Its IUPAC name is [(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate
PubChem CID1240784
Molecular FormulaC21H30ClNO2S
Molecular Weight396.00 g/mol
Exact Mass395.17
IUPAC Name[(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate
SMILESO=C(CCN1CCCCC1)O[C@H]1CCCC[C@@H]1SCc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClNO2S/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/t19-,20-/m0/s1
InChIKeyVAVXGZXHFVMMQV-PMACEKPBSA-N
XLogP5.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.00
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate?
The IUPAC name of [(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate (CID 1240784) is [(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate.
What is the SMILES notation for [(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate?
The canonical SMILES for [(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate is O=C(CCN1CCCCC1)O[C@H]1CCCC[C@@H]1SCc1ccc(Cl)cc1.
What is the InChIKey of [(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate?
The InChIKey is VAVXGZXHFVMMQV-PMACEKPBSA-N. The full InChI is InChI=1S/C21H30ClNO2S/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/t19-,20-/m0/s1.
What are the key properties of [(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate?
[(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate has a molecular weight of 396.00 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 1240784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).