1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione

C19H26O2S — CID 118461539

IUPAC1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
SMILESCC(C)(C)c1sc(C(C)(C)C)c2c1C(=O)C1(CCCC1)C2=O
InChIInChI=1S/C19H26O2S/c1-17(2,3)15-11-12(16(22-15)18(4,5)6)14(21)19(13(11)20)9-7-8-10-19/h7-10H2,1-6H3
InChIKeyVMHJUSBYBYJXAJ-UHFFFAOYSA-N
MW318.48 g/mol
LogP5.28
Rot. Bonds

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

1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione (PubChem CID 118461539) has the molecular formula C19H26O2S and a molecular weight of 318.48 g/mol. Its IUPAC name is 1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione.

Molecular Properties

Compound Name1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
PubChem CID118461539
Molecular FormulaC19H26O2S
Molecular Weight318.48 g/mol
Exact Mass318.17
IUPAC Name1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
SMILESCC(C)(C)c1sc(C(C)(C)C)c2c1C(=O)C1(CCCC1)C2=O
InChIInChI=1S/C19H26O2S/c1-17(2,3)15-11-12(16(22-15)18(4,5)6)14(21)19(13(11)20)9-7-8-10-19/h7-10H2,1-6H3
InChIKeyVMHJUSBYBYJXAJ-UHFFFAOYSA-N
XLogP5.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 55.28
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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Related Compounds

3-tert-butyl-1-methylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
CID 144633845
4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione
CID 90181189
3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione
CID 145470162
4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione
CID 14314340
spiro[4.5]decane-6,8,10-trione
CID 141056738
spiro[5.6]dodecane-5,12-dione
CID 534624
cyclopentanone;2,2-dimethylpropane
CID 157268404
6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one
CID 58051228
1-amino-2-bromospiro[3.5]non-1-en-3-one
CID 141067836
2'-tert-butylspiro[cyclohexane-1,9'-fluorene]
CID 168798514
2-tert-butyl-1,4-diazaspiro[4.6]undecan-3-one
CID 91400663
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 164759280

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
The IUPAC name of 1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione (CID 118461539) is 1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione.
What is the SMILES notation for 1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
The canonical SMILES for 1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione is CC(C)(C)c1sc(C(C)(C)C)c2c1C(=O)C1(CCCC1)C2=O.
What is the InChIKey of 1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
The InChIKey is VMHJUSBYBYJXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2S/c1-17(2,3)15-11-12(16(22-15)18(4,5)6)14(21)19(13(11)20)9-7-8-10-19/h7-10H2,1-6H3.
What are the key properties of 1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione?
1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione has a molecular weight of 318.48 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione is sourced from PubChem (CID 118461539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).