3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione

C17H22O2S — CID 68641323

IUPAC3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
SMILESCCC1CC2(CC1CC)C(=O)c1c(C)sc(C)c1C2=O
InChIInChI=1S/C17H22O2S/c1-5-11-7-17(8-12(11)6-2)15(18)13-9(3)20-10(4)14(13)16(17)19/h11-12H,5-8H2,1-4H3
InChIKeyBFOCNKVYZGIAOC-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.58
Rot. Bonds2

About 3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione

3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione (PubChem CID 68641323) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione.

Molecular Properties

Compound Name3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
PubChem CID68641323
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
SMILESCCC1CC2(CC1CC)C(=O)c1c(C)sc(C)c1C2=O
InChIInChI=1S/C17H22O2S/c1-5-11-7-17(8-12(11)6-2)15(18)13-9(3)20-10(4)14(13)16(17)19/h11-12H,5-8H2,1-4H3
InChIKeyBFOCNKVYZGIAOC-UHFFFAOYSA-N
XLogP4.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
The IUPAC name of 3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione (CID 68641323) is 3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione.
What is the SMILES notation for 3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
The canonical SMILES for 3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione is CCC1CC2(CC1CC)C(=O)c1c(C)sc(C)c1C2=O.
What is the InChIKey of 3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
The InChIKey is BFOCNKVYZGIAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-5-11-7-17(8-12(11)6-2)15(18)13-9(3)20-10(4)14(13)16(17)19/h11-12H,5-8H2,1-4H3.
What are the key properties of 3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione has a molecular weight of 290.43 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3',4'-diethyl-1,3-dimethylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione is sourced from PubChem (CID 68641323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).