4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one

C14H11F3O3S — CID 166441109

IUPAC4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one
SMILESCc1cc(=O)oc2ccc(OC/C=C/SC(F)(F)F)cc12
InChIInChI=1S/C14H11F3O3S/c1-9-7-13(18)20-12-4-3-10(8-11(9)12)19-5-2-6-21-14(15,16)17/h2-4,6-8H,5H2,1H3/b6-2+
InChIKeyQRQWJXLMSCLGJG-QHHAFSJGSA-N
MW316.30 g/mol
LogP4.25
Rot. Bonds4

About 4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one

4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one (PubChem CID 166441109) has the molecular formula C14H11F3O3S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one
PubChem CID166441109
Molecular FormulaC14H11F3O3S
Molecular Weight316.30 g/mol
Exact Mass316.04
IUPAC Name4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one
SMILESCc1cc(=O)oc2ccc(OC/C=C/SC(F)(F)F)cc12
InChIInChI=1S/C14H11F3O3S/c1-9-7-13(18)20-12-4-3-10(8-11(9)12)19-5-2-6-21-14(15,16)17/h2-4,6-8H,5H2,1H3/b6-2+
InChIKeyQRQWJXLMSCLGJG-QHHAFSJGSA-N
XLogP4.25
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-4-methylchromen-2-one
CID 91726871
6-decoxy-4-methylchromen-2-one
CID 3818631
6-[(2-hydroxyanilino)methoxy]-4-methylchromen-2-one
CID 122188453
8-methyl-4-[(4-methyl-2-oxochromen-6-yl)oxymethyl]-1H-quinolin-2-one
CID 53359497
6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 44578881
propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate
CID 906171
[3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid
CID 142731462
4,6-dimethylchromen-2-one;molecular hydrogen
CID 143310046
(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate
CID 2160960
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
N-(3-chlorophenyl)-2-(4-methyl-2-oxochromen-6-yl)oxyacetamide
CID 930250
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide
CID 51057225

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one?
The IUPAC name of 4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one (CID 166441109) is 4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one?
The canonical SMILES for 4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one is Cc1cc(=O)oc2ccc(OC/C=C/SC(F)(F)F)cc12.
What is the InChIKey of 4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one?
The InChIKey is QRQWJXLMSCLGJG-QHHAFSJGSA-N. The full InChI is InChI=1S/C14H11F3O3S/c1-9-7-13(18)20-12-4-3-10(8-11(9)12)19-5-2-6-21-14(15,16)17/h2-4,6-8H,5H2,1H3/b6-2+.
What are the key properties of 4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one?
4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one has a molecular weight of 316.30 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one is sourced from PubChem (CID 166441109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).