methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate

C20H17FO2S — CID 70682308

IUPACmethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCOC(=O)CC1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C20H17FO2S/c1-23-20(22)11-15-10-14(18-8-5-16(21)12-19(15)18)9-13-3-6-17(24-2)7-4-13/h3-10,12H,11H2,1-2H3/b14-9+
InChIKeyZHYBDZGJVVTAHT-NTEUORMPSA-N
MW340.42 g/mol
LogP5.05
Rot. Bonds4

About methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate

methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 70682308) has the molecular formula C20H17FO2S and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
PubChem CID70682308
Molecular FormulaC20H17FO2S
Molecular Weight340.42 g/mol
Exact Mass340.09
IUPAC Namemethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCOC(=O)CC1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C20H17FO2S/c1-23-20(22)11-15-10-14(18-8-5-16(21)12-19(15)18)9-13-3-6-17(24-2)7-4-13/h3-10,12H,11H2,1-2H3/b14-9+
InChIKeyZHYBDZGJVVTAHT-NTEUORMPSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (CID 70682308) is methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is COC(=O)CC1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21.
What is the InChIKey of methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is ZHYBDZGJVVTAHT-NTEUORMPSA-N. The full InChI is InChI=1S/C20H17FO2S/c1-23-20(22)11-15-10-14(18-8-5-16(21)12-19(15)18)9-13-3-6-17(24-2)7-4-13/h3-10,12H,11H2,1-2H3/b14-9+.
What are the key properties of methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 340.42 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 70682308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).