S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate

C12H20OS — CID 10632352

IUPACS-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
SMILESCCSC(=O)C[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C12H20OS/c1-5-14-11(13)8-10-7-6-9(2)12(10,3)4/h6,10H,5,7-8H2,1-4H3/t10-/m0/s1
InChIKeyWNKCKLXAALCTLZ-JTQLQIEISA-N
MW212.36 g/mol
LogP3.65
Rot. Bonds3

About S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate

S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate (PubChem CID 10632352) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
PubChem CID10632352
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC NameS-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
SMILESCCSC(=O)C[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C12H20OS/c1-5-14-11(13)8-10-7-6-9(2)12(10,3)4/h6,10H,5,7-8H2,1-4H3/t10-/m0/s1
InChIKeyWNKCKLXAALCTLZ-JTQLQIEISA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate?
The IUPAC name of S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate (CID 10632352) is S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate?
The canonical SMILES for S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate is CCSC(=O)C[C@@H]1CC=C(C)C1(C)C.
What is the InChIKey of S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate?
The InChIKey is WNKCKLXAALCTLZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20OS/c1-5-14-11(13)8-10-7-6-9(2)12(10,3)4/h6,10H,5,7-8H2,1-4H3/t10-/m0/s1.
What are the key properties of S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate?
S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate has a molecular weight of 212.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate is sourced from PubChem (CID 10632352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).