S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate

C21H22ClNO2S — CID 15305326

IUPACS-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate
SMILESCCSC(=O)[C@H]1[C@H](C)CC(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22ClNO2S/c1-3-26-21(25)19-14(2)13-18(24)23(17-11-9-16(22)10-12-17)20(19)15-7-5-4-6-8-15/h4-12,14,19-20H,3,13H2,1-2H3/t14-,19+,20-/m1/s1
InChIKeyPGOGWKFWKIFMLG-VOBQZIQPSA-N
MW387.93 g/mol
LogP5.35
Rot. Bonds4

About S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate

S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate (PubChem CID 15305326) has the molecular formula C21H22ClNO2S and a molecular weight of 387.93 g/mol. Its IUPAC name is S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate.

Molecular Properties

Compound NameS-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate
PubChem CID15305326
Molecular FormulaC21H22ClNO2S
Molecular Weight387.93 g/mol
Exact Mass387.11
IUPAC NameS-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate
SMILESCCSC(=O)[C@H]1[C@H](C)CC(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22ClNO2S/c1-3-26-21(25)19-14(2)13-18(24)23(17-11-9-16(22)10-12-17)20(19)15-7-5-4-6-8-15/h4-12,14,19-20H,3,13H2,1-2H3/t14-,19+,20-/m1/s1
InChIKeyPGOGWKFWKIFMLG-VOBQZIQPSA-N
XLogP5.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.93
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate?
The IUPAC name of S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate (CID 15305326) is S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate.
What is the SMILES notation for S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate?
The canonical SMILES for S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate is CCSC(=O)[C@H]1[C@H](C)CC(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate?
The InChIKey is PGOGWKFWKIFMLG-VOBQZIQPSA-N. The full InChI is InChI=1S/C21H22ClNO2S/c1-3-26-21(25)19-14(2)13-18(24)23(17-11-9-16(22)10-12-17)20(19)15-7-5-4-6-8-15/h4-12,14,19-20H,3,13H2,1-2H3/t14-,19+,20-/m1/s1.
What are the key properties of S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate?
S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate has a molecular weight of 387.93 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3S,4R)-1-(4-chlorophenyl)-4-methyl-6-oxo-2-phenylpiperidine-3-carbothioate is sourced from PubChem (CID 15305326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).