methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate

C22H21F3O2S — CID 14776671

IUPACmethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\c2ccc3c(c2)C(C)(C)CCS3)C(F)(F)F)cc1
InChIInChI=1S/C22H21F3O2S/c1-21(2)10-11-28-19-9-8-16(13-18(19)21)17(22(23,24)25)12-14-4-6-15(7-5-14)20(26)27-3/h4-9,12-13H,10-11H2,1-3H3/b17-12+
InChIKeyVZCDXXSDZFFCJF-SFQUDFHCSA-N
MW406.47 g/mol
LogP6.35
Rot. Bonds3

About methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate

methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate (PubChem CID 14776671) has the molecular formula C22H21F3O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate
PubChem CID14776671
Molecular FormulaC22H21F3O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Namemethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\c2ccc3c(c2)C(C)(C)CCS3)C(F)(F)F)cc1
InChIInChI=1S/C22H21F3O2S/c1-21(2)10-11-28-19-9-8-16(13-18(19)21)17(22(23,24)25)12-14-4-6-15(7-5-14)20(26)27-3/h4-9,12-13H,10-11H2,1-3H3/b17-12+
InChIKeyVZCDXXSDZFFCJF-SFQUDFHCSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
CID 14776665
methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate
CID 67760690
4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
CID 18646291
methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate
CID 70392657
methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417701
4,4-dimethyl-6-(2-phenylprop-1-enyl)-2,3-dihydrothiochromene
CID 54260613
(NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine
CID 143077703
methyl 2-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 130417672
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid
CID 19834242
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate
CID 137404740

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate (CID 14776671) is methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\c2ccc3c(c2)C(C)(C)CCS3)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate?
The InChIKey is VZCDXXSDZFFCJF-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21F3O2S/c1-21(2)10-11-28-19-9-8-16(13-18(19)21)17(22(23,24)25)12-14-4-6-15(7-5-14)20(26)27-3/h4-9,12-13H,10-11H2,1-3H3/b17-12+.
What are the key properties of methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate?
methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate has a molecular weight of 406.47 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate is sourced from PubChem (CID 14776671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).