2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one

C23H15F3O2S — CID 53235900

IUPAC2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one
SMILESCOc1ccc(-c2sc3ccccc3c(=O)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H15F3O2S/c1-28-17-12-8-15(9-13-17)22-20(14-6-10-16(11-7-14)23(24,25)26)21(27)18-4-2-3-5-19(18)29-22/h2-13H,1H3
InChIKeyKFBNMSZCSMBBLY-UHFFFAOYSA-N
MW412.43 g/mol
LogP6.62
Rot. Bonds3

About 2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one

2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one (PubChem CID 53235900) has the molecular formula C23H15F3O2S and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one
PubChem CID53235900
Molecular FormulaC23H15F3O2S
Molecular Weight412.43 g/mol
Exact Mass412.07
IUPAC Name2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one
SMILESCOc1ccc(-c2sc3ccccc3c(=O)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H15F3O2S/c1-28-17-12-8-15(9-13-17)22-20(14-6-10-16(11-7-14)23(24,25)26)21(27)18-4-2-3-5-19(18)29-22/h2-13H,1H3
InChIKeyKFBNMSZCSMBBLY-UHFFFAOYSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
CID 100774
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
2,2,2-Trifluoro-1-[5-(4-methoxyphenyl)-2-thienyl]ethanone
CID 44543407
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449196
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-methoxyphenyl)methylene)-, 1,1-dioxide, (Z)-
CID 6449208
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
3-(4-Methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11727777
S-phenyl 4-methoxybenzothioate
CID 584686
(3Z)-6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one
CID 5703551

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one (CID 53235900) is 2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one is COc1ccc(-c2sc3ccccc3c(=O)c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one?
The InChIKey is KFBNMSZCSMBBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O2S/c1-28-17-12-8-15(9-13-17)22-20(14-6-10-16(11-7-14)23(24,25)26)21(27)18-4-2-3-5-19(18)29-22/h2-13H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one?
2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one has a molecular weight of 412.43 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one is sourced from PubChem (CID 53235900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).