1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one

C25H24F2OS — CID 159164731

IUPAC1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one
SMILESCCc1ccc(F)cc1.Cc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2=O
InChIInChI=1S/C17H15FOS.C8H9F/c1-11-3-8-14-15(9-11)20-10-17(2,16(14)19)12-4-6-13(18)7-5-12;1-2-7-3-5-8(9)6-4-7/h3-9H,10H2,1-2H3;3-6H,2H2,1H3
InChIKeyKKXTWGBAPCMWQB-UHFFFAOYSA-N
MW410.53 g/mol
LogP6.77
Rot. Bonds2

About 1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one

1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one (PubChem CID 159164731) has the molecular formula C25H24F2OS and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one.

Molecular Properties

Compound Name1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one
PubChem CID159164731
Molecular FormulaC25H24F2OS
Molecular Weight410.53 g/mol
Exact Mass410.15
IUPAC Name1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one
SMILESCCc1ccc(F)cc1.Cc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2=O
InChIInChI=1S/C17H15FOS.C8H9F/c1-11-3-8-14-15(9-11)20-10-17(2,16(14)19)12-4-6-13(18)7-5-12;1-2-7-3-5-8(9)6-4-7/h3-9H,10H2,1-2H3;3-6H,2H2,1H3
InChIKeyKKXTWGBAPCMWQB-UHFFFAOYSA-N
XLogP6.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid
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CID 143235198

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one?
The IUPAC name of 1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one (CID 159164731) is 1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one.
What is the SMILES notation for 1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one?
The canonical SMILES for 1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one is CCc1ccc(F)cc1.Cc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2=O.
What is the InChIKey of 1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one?
The InChIKey is KKXTWGBAPCMWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FOS.C8H9F/c1-11-3-8-14-15(9-11)20-10-17(2,16(14)19)12-4-6-13(18)7-5-12;1-2-7-3-5-8(9)6-4-7/h3-9H,10H2,1-2H3;3-6H,2H2,1H3.
What are the key properties of 1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one?
1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one has a molecular weight of 410.53 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one is sourced from PubChem (CID 159164731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).