4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione

C14H18O2S2 — CID 102517164

IUPAC4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione
SMILESCC(C)(C)C1=c2sc(=O)sc2=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H18O2S2/c1-13(2,3)7-9(15)8(14(4,5)6)11-10(7)17-12(16)18-11/h1-6H3
InChIKeyQFVRZHMXFRULLW-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.15
Rot. Bonds

About 4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione

4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione (PubChem CID 102517164) has the molecular formula C14H18O2S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione.

Molecular Properties

Compound Name4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione
PubChem CID102517164
Molecular FormulaC14H18O2S2
Molecular Weight282.43 g/mol
Exact Mass282.07
IUPAC Name4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione
SMILESCC(C)(C)C1=c2sc(=O)sc2=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H18O2S2/c1-13(2,3)7-9(15)8(14(4,5)6)11-10(7)17-12(16)18-11/h1-6H3
InChIKeyQFVRZHMXFRULLW-UHFFFAOYSA-N
XLogP2.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione?
The IUPAC name of 4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione (CID 102517164) is 4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione.
What is the SMILES notation for 4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione?
The canonical SMILES for 4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione is CC(C)(C)C1=c2sc(=O)sc2=C(C(C)(C)C)C1=O.
What is the InChIKey of 4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione?
The InChIKey is QFVRZHMXFRULLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S2/c1-13(2,3)7-9(15)8(14(4,5)6)11-10(7)17-12(16)18-11/h1-6H3.
What are the key properties of 4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione?
4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione has a molecular weight of 282.43 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butylcyclopenta[d][1,3]dithiole-2,5-dione is sourced from PubChem (CID 102517164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).