3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione

C12H12F2O2S — CID 145470162

IUPAC3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione
SMILESCc1sc(C(C)(C)C)c2c1C(=O)C(F)(F)C2=O
InChIInChI=1S/C12H12F2O2S/c1-5-6-7(10(17-5)11(2,3)4)9(16)12(13,14)8(6)15/h1-4H3
InChIKeyVDVVVPIVNVBEQY-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.37
Rot. Bonds

About 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione

3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione (PubChem CID 145470162) has the molecular formula C12H12F2O2S and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione
PubChem CID145470162
Molecular FormulaC12H12F2O2S
Molecular Weight258.29 g/mol
Exact Mass258.05
IUPAC Name3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione
SMILESCc1sc(C(C)(C)C)c2c1C(=O)C(F)(F)C2=O
InChIInChI=1S/C12H12F2O2S/c1-5-6-7(10(17-5)11(2,3)4)9(16)12(13,14)8(6)15/h1-4H3
InChIKeyVDVVVPIVNVBEQY-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.37
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
1,3-ditert-butylspiro[cyclopenta[c]thiophene-5,1'-cyclopentane]-4,6-dione
CID 118461539
bis(5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione);ethane;pyrene
CID 90717670
5,5-difluorocyclopenta[c]thiophene-4,6-dione
CID 59787521
3,4,5-tritert-butyl-1,3-thiazol-2-one
CID 89447010
4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione
CID 90181189
2-tert-butyl-3,4-dimethyl-5-propan-2-ylthiophene
CID 159640587
CID 59601164
CID 59601164
tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142434181
tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 177132406
(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)carbamic acid
CID 88879393
5-tert-butyl-7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 134312892

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione (CID 145470162) is 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione is Cc1sc(C(C)(C)C)c2c1C(=O)C(F)(F)C2=O.
What is the InChIKey of 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione?
The InChIKey is VDVVVPIVNVBEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2S/c1-5-6-7(10(17-5)11(2,3)4)9(16)12(13,14)8(6)15/h1-4H3.
What are the key properties of 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione?
3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione has a molecular weight of 258.29 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 145470162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).