S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate

C12H20OS — CID 10751055

IUPACS-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
SMILESCCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C12H20OS/c1-5-14-11(13)8-10-6-7-12(3,4)9(10)2/h5-8H2,1-4H3
InChIKeyXSJYMBZIOQYCQG-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.79
Rot. Bonds3

About S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate

S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate (PubChem CID 10751055) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
PubChem CID10751055
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC NameS-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate
SMILESCCSC(=O)CC1=C(C)C(C)(C)CC1
InChIInChI=1S/C12H20OS/c1-5-14-11(13)8-10-6-7-12(3,4)9(10)2/h5-8H2,1-4H3
InChIKeyXSJYMBZIOQYCQG-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
The IUPAC name of S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate (CID 10751055) is S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate.
What is the SMILES notation for S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
The canonical SMILES for S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate is CCSC(=O)CC1=C(C)C(C)(C)CC1.
What is the InChIKey of S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
The InChIKey is XSJYMBZIOQYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-5-14-11(13)8-10-6-7-12(3,4)9(10)2/h5-8H2,1-4H3.
What are the key properties of S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate?
S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate has a molecular weight of 212.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-(2,3,3-trimethylcyclopenten-1-yl)ethanethioate is sourced from PubChem (CID 10751055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).