3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione

C16H20O2S — CID 144633845

IUPAC3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
SMILESCc1sc(C(C)(C)C)c2c1C(=O)C1(CCCC1)C2=O
InChIInChI=1S/C16H20O2S/c1-9-10-11(14(19-9)15(2,3)4)13(18)16(12(10)17)7-5-6-8-16/h5-8H2,1-4H3
InChIKeyNQIDILGKUJMQIA-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.29
Rot. Bonds

About 3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione

3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione (PubChem CID 144633845) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione.

Molecular Properties

Compound Name3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
PubChem CID144633845
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
SMILESCc1sc(C(C)(C)C)c2c1C(=O)C1(CCCC1)C2=O
InChIInChI=1S/C16H20O2S/c1-9-10-11(14(19-9)15(2,3)4)13(18)16(12(10)17)7-5-6-8-16/h5-8H2,1-4H3
InChIKeyNQIDILGKUJMQIA-UHFFFAOYSA-N
XLogP4.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.29
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-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
The IUPAC name of 3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione (CID 144633845) is 3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione.
What is the SMILES notation for 3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
The canonical SMILES for 3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione is Cc1sc(C(C)(C)C)c2c1C(=O)C1(CCCC1)C2=O.
What is the InChIKey of 3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
The InChIKey is NQIDILGKUJMQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-9-10-11(14(19-9)15(2,3)4)13(18)16(12(10)17)7-5-6-8-16/h5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione has a molecular weight of 276.40 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione is sourced from PubChem (CID 144633845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).