1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione

C12H4F6O2S2 — CID 155978460

IUPAC1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)c1csc(C(F)(F)F)c1)c1csc(C(F)(F)F)c1
InChIInChI=1S/C12H4F6O2S2/c13-11(14,15)7-1-5(3-21-7)9(19)10(20)6-2-8(22-4-6)12(16,17)18/h1-4H
InChIKeyJKGZQOSDIYXMBS-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.91
Rot. Bonds3

About 1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione

1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione (PubChem CID 155978460) has the molecular formula C12H4F6O2S2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione
PubChem CID155978460
Molecular FormulaC12H4F6O2S2
Molecular Weight358.28 g/mol
Exact Mass357.96
IUPAC Name1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)c1csc(C(F)(F)F)c1)c1csc(C(F)(F)F)c1
InChIInChI=1S/C12H4F6O2S2/c13-11(14,15)7-1-5(3-21-7)9(19)10(20)6-2-8(22-4-6)12(16,17)18/h1-4H
InChIKeyJKGZQOSDIYXMBS-UHFFFAOYSA-N
XLogP4.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione (CID 155978460) is 1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione is O=C(C(=O)c1csc(C(F)(F)F)c1)c1csc(C(F)(F)F)c1.
What is the InChIKey of 1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione?
The InChIKey is JKGZQOSDIYXMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F6O2S2/c13-11(14,15)7-1-5(3-21-7)9(19)10(20)6-2-8(22-4-6)12(16,17)18/h1-4H.
What are the key properties of 1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione?
1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione has a molecular weight of 358.28 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[5-(trifluoromethyl)thiophen-3-yl]ethane-1,2-dione is sourced from PubChem (CID 155978460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).