1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one

C21H15F7OS — CID 139563028

IUPAC1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one
SMILESC=C(CCC(=O)c1ccc2c(c1)CC(F)(F)C(F)(F)S2)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F7OS/c1-12(15-4-2-3-5-16(15)20(24,25)26)6-8-17(29)13-7-9-18-14(10-13)11-19(22,23)21(27,28)30-18/h2-5,7,9-10H,1,6,8,11H2
InChIKeyFVUAZIUWZPUTDZ-UHFFFAOYSA-N
MW448.40 g/mol
LogP7.26
Rot. Bonds5

About 1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one

1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one (PubChem CID 139563028) has the molecular formula C21H15F7OS and a molecular weight of 448.40 g/mol. Its IUPAC name is 1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one.

Molecular Properties

Compound Name1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one
PubChem CID139563028
Molecular FormulaC21H15F7OS
Molecular Weight448.40 g/mol
Exact Mass448.07
IUPAC Name1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one
SMILESC=C(CCC(=O)c1ccc2c(c1)CC(F)(F)C(F)(F)S2)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F7OS/c1-12(15-4-2-3-5-16(15)20(24,25)26)6-8-17(29)13-7-9-18-14(10-13)11-19(22,23)21(27,28)30-18/h2-5,7,9-10H,1,6,8,11H2
InChIKeyFVUAZIUWZPUTDZ-UHFFFAOYSA-N
XLogP7.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one?
The IUPAC name of 1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one (CID 139563028) is 1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one.
What is the SMILES notation for 1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one?
The canonical SMILES for 1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one is C=C(CCC(=O)c1ccc2c(c1)CC(F)(F)C(F)(F)S2)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one?
The InChIKey is FVUAZIUWZPUTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7OS/c1-12(15-4-2-3-5-16(15)20(24,25)26)6-8-17(29)13-7-9-18-14(10-13)11-19(22,23)21(27,28)30-18/h2-5,7,9-10H,1,6,8,11H2.
What are the key properties of 1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one?
1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one has a molecular weight of 448.40 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one is sourced from PubChem (CID 139563028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).