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

C19H15FO2S — CID 11688434

IUPAC2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCSc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8+
InChIKeyNEQPIGQSLNSVDO-MDWZMJQESA-N
MW326.39 g/mol
LogP4.96
Rot. Bonds4

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

2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 11688434) has the molecular formula C19H15FO2S and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID11688434
Molecular FormulaC19H15FO2S
Molecular Weight326.39 g/mol
Exact Mass326.08
IUPAC Name2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCSc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8+
InChIKeyNEQPIGQSLNSVDO-MDWZMJQESA-N
XLogP4.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid (CID 11688434) is 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid is CSc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is NEQPIGQSLNSVDO-MDWZMJQESA-N. The full InChI is InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8+.
What are the key properties of 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid?
2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 326.39 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 11688434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).