3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C14H14F6O3S — CID 161348723

IUPAC3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)(C)C(=O)Cc1cccs1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14OS.C4F6O2/c1-10(2,3)9(11)7-8-5-4-6-12-8;5-3(6,7)1(11)2(12)4(8,9)10/h4-6H,7H2,1-3H3;
InChIKeyVNQOZKGHESDURY-UHFFFAOYSA-N
MW376.32 g/mol
LogP4.16
Rot. Bonds3

About 3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione

3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 161348723) has the molecular formula C14H14F6O3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID161348723
Molecular FormulaC14H14F6O3S
Molecular Weight376.32 g/mol
Exact Mass376.06
IUPAC Name3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)(C)C(=O)Cc1cccs1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14OS.C4F6O2/c1-10(2,3)9(11)7-8-5-4-6-12-8;5-3(6,7)1(11)2(12)4(8,9)10/h4-6H,7H2,1-3H3;
InChIKeyVNQOZKGHESDURY-UHFFFAOYSA-N
XLogP4.16
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 54.16
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 3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 161348723) is 3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CC(C)(C)C(=O)Cc1cccs1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is VNQOZKGHESDURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS.C4F6O2/c1-10(2,3)9(11)7-8-5-4-6-12-8;5-3(6,7)1(11)2(12)4(8,9)10/h4-6H,7H2,1-3H3;.
What are the key properties of 3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 376.32 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-thiophen-2-ylbutan-2-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 161348723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).