S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate

C17H24N2O2S — CID 58946504

IUPACS-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate
SMILESCCSC(=O)CC1C[C@H](CCc2ccccc2)NN1C(C)=O
InChIInChI=1S/C17H24N2O2S/c1-3-22-17(21)12-16-11-15(18-19(16)13(2)20)10-9-14-7-5-4-6-8-14/h4-8,15-16,18H,3,9-12H2,1-2H3/t15-,16?/m0/s1
InChIKeyXSHCGVMYFXLPJO-VYRBHSGPSA-N
MW320.46 g/mol
LogP2.78
Rot. Bonds6

About S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate

S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate (PubChem CID 58946504) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate
PubChem CID58946504
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC NameS-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate
SMILESCCSC(=O)CC1C[C@H](CCc2ccccc2)NN1C(C)=O
InChIInChI=1S/C17H24N2O2S/c1-3-22-17(21)12-16-11-15(18-19(16)13(2)20)10-9-14-7-5-4-6-8-14/h4-8,15-16,18H,3,9-12H2,1-2H3/t15-,16?/m0/s1
InChIKeyXSHCGVMYFXLPJO-VYRBHSGPSA-N
XLogP2.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(iodomethyl)-2-oxo-4-(2-phenylethyl)-1,3-diazinane-1-carboxylate
CID 85162281
[5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
CID 67424483
2-(2-methylcyclopropyl)ethylbenzene
CID 15532829
1-[5-methyl-2-(2-phenylethyl)morpholin-4-yl]ethanone
CID 110706995
S-(3-phenylpropyl) ethanethioate
CID 11008825
S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate
CID 102090855
1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one
CID 101262655
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
N-(1-acetylpiperidin-4-yl)-3-phenylpropane-1-sulfonamide
CID 110715024
butylbenzene;carbonic acid
CID 158278492

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate?
The IUPAC name of S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate (CID 58946504) is S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate?
The canonical SMILES for S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate is CCSC(=O)CC1C[C@H](CCc2ccccc2)NN1C(C)=O.
What is the InChIKey of S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate?
The InChIKey is XSHCGVMYFXLPJO-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-3-22-17(21)12-16-11-15(18-19(16)13(2)20)10-9-14-7-5-4-6-8-14/h4-8,15-16,18H,3,9-12H2,1-2H3/t15-,16?/m0/s1.
What are the key properties of S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate?
S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate has a molecular weight of 320.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[(5S)-2-acetyl-5-(2-phenylethyl)pyrazolidin-3-yl]ethanethioate is sourced from PubChem (CID 58946504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).