S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate

C12H18O2S — CID 10376423

IUPACS-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate
SMILESCC(=O)SCC1C(=O)C(C)=C(C)C1(C)C
InChIInChI=1S/C12H18O2S/c1-7-8(2)12(4,5)10(11(7)14)6-15-9(3)13/h10H,6H2,1-5H3
InChIKeySCLWRRZMKAAIEA-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.83
Rot. Bonds2

About S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate

S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate (PubChem CID 10376423) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate
PubChem CID10376423
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC NameS-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate
SMILESCC(=O)SCC1C(=O)C(C)=C(C)C1(C)C
InChIInChI=1S/C12H18O2S/c1-7-8(2)12(4,5)10(11(7)14)6-15-9(3)13/h10H,6H2,1-5H3
InChIKeySCLWRRZMKAAIEA-UHFFFAOYSA-N
XLogP2.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.83
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-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate?
The IUPAC name of S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate (CID 10376423) is S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate?
The canonical SMILES for S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate is CC(=O)SCC1C(=O)C(C)=C(C)C1(C)C.
What is the InChIKey of S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate?
The InChIKey is SCLWRRZMKAAIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-7-8(2)12(4,5)10(11(7)14)6-15-9(3)13/h10H,6H2,1-5H3.
What are the key properties of S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate?
S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate has a molecular weight of 226.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl)methyl] ethanethioate is sourced from PubChem (CID 10376423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).