S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate

C12H21NO2S — CID 71714034

IUPACS-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate
SMILESCCSC(=O)CCC[C@@H]1C[C@H](C)CC(=O)N1
InChIInChI=1S/C12H21NO2S/c1-3-16-12(15)6-4-5-10-7-9(2)8-11(14)13-10/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyWJJQQJZCQSPGTN-VHSXEESVSA-N
MW243.37 g/mol
LogP2.35
Rot. Bonds5

About S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate

S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate (PubChem CID 71714034) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate.

Molecular Properties

Compound NameS-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate
PubChem CID71714034
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameS-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate
SMILESCCSC(=O)CCC[C@@H]1C[C@H](C)CC(=O)N1
InChIInChI=1S/C12H21NO2S/c1-3-16-12(15)6-4-5-10-7-9(2)8-11(14)13-10/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyWJJQQJZCQSPGTN-VHSXEESVSA-N
XLogP2.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
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 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate?
The IUPAC name of S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate (CID 71714034) is S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate.
What is the SMILES notation for S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate?
The canonical SMILES for S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate is CCSC(=O)CCC[C@@H]1C[C@H](C)CC(=O)N1.
What is the InChIKey of S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate?
The InChIKey is WJJQQJZCQSPGTN-VHSXEESVSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-3-16-12(15)6-4-5-10-7-9(2)8-11(14)13-10/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate?
S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate has a molecular weight of 243.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4-[(2R,4S)-4-methyl-6-oxopiperidin-2-yl]butanethioate is sourced from PubChem (CID 71714034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).