[(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate

C13H22O2S — CID 58341410

IUPAC[(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate
SMILESCC[C@H]1SC(OC(C)=O)[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C13H22O2S/c1-5-11-9-6-13(3,4)7-10(9)12(16-11)15-8(2)14/h9-12H,5-7H2,1-4H3/t9-,10+,11+,12?/m0/s1
InChIKeyRYXYPTGZFBYDEE-YZTHKRDXSA-N
MW242.38 g/mol
LogP3.45
Rot. Bonds2

About [(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate

[(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate (PubChem CID 58341410) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is [(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate
PubChem CID58341410
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name[(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate
SMILESCC[C@H]1SC(OC(C)=O)[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C13H22O2S/c1-5-11-9-6-13(3,4)7-10(9)12(16-11)15-8(2)14/h9-12H,5-7H2,1-4H3/t9-,10+,11+,12?/m0/s1
InChIKeyRYXYPTGZFBYDEE-YZTHKRDXSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate?
The IUPAC name of [(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate (CID 58341410) is [(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate.
What is the SMILES notation for [(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate?
The canonical SMILES for [(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate is CC[C@H]1SC(OC(C)=O)[C@@H]2CC(C)(C)C[C@H]12.
What is the InChIKey of [(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate?
The InChIKey is RYXYPTGZFBYDEE-YZTHKRDXSA-N. The full InChI is InChI=1S/C13H22O2S/c1-5-11-9-6-13(3,4)7-10(9)12(16-11)15-8(2)14/h9-12H,5-7H2,1-4H3/t9-,10+,11+,12?/m0/s1.
What are the key properties of [(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate?
[(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate has a molecular weight of 242.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,6aS)-1-ethyl-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl] acetate is sourced from PubChem (CID 58341410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).