2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one

C16H9F3O2S — CID 154713142

IUPAC2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one
SMILESO=c1cc(-c2ccc(OC(F)(F)F)cc2)sc2ccccc12
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)21-11-7-5-10(6-8-11)15-9-13(20)12-3-1-2-4-14(12)22-15/h1-9H
InChIKeyJSMZKECRGJWJBH-UHFFFAOYSA-N
MW322.31 g/mol
LogP4.83
Rot. Bonds2

About 2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one

2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one (PubChem CID 154713142) has the molecular formula C16H9F3O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one
PubChem CID154713142
Molecular FormulaC16H9F3O2S
Molecular Weight322.31 g/mol
Exact Mass322.03
IUPAC Name2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one
SMILESO=c1cc(-c2ccc(OC(F)(F)F)cc2)sc2ccccc12
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)21-11-7-5-10(6-8-11)15-9-13(20)12-3-1-2-4-14(12)22-15/h1-9H
InChIKeyJSMZKECRGJWJBH-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
2-Methoxythioxanthone
CID 617984
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
CID 100774
7-Methoxythiochroman-4-one
CID 849527
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 24961831
2,2,2-Trifluoro-1-[5-(4-methoxyphenyl)-2-thienyl]ethanone
CID 44543407
(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378221
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449196
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((3,4-dimethoxyphenyl)methylene)-, (Z)-
CID 6449197
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one (CID 154713142) is 2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one is O=c1cc(-c2ccc(OC(F)(F)F)cc2)sc2ccccc12.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one?
The InChIKey is JSMZKECRGJWJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O2S/c17-16(18,19)21-11-7-5-10(6-8-11)15-9-13(20)12-3-1-2-4-14(12)22-15/h1-9H.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one?
2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one has a molecular weight of 322.31 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]thiochromen-4-one is sourced from PubChem (CID 154713142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).