7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde

C17H13FO2S — CID 174375611

IUPAC7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde
SMILESCSc1ccc(C2=CC(C=O)c3ccc(F)cc3O2)cc1
InChIInChI=1S/C17H13FO2S/c1-21-14-5-2-11(3-6-14)16-8-12(10-19)15-7-4-13(18)9-17(15)20-16/h2-10,12H,1H3
InChIKeyPZYHEQFALGAEEQ-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.26
Rot. Bonds3

About 7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde

7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde (PubChem CID 174375611) has the molecular formula C17H13FO2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde
PubChem CID174375611
Molecular FormulaC17H13FO2S
Molecular Weight300.35 g/mol
Exact Mass300.06
IUPAC Name7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde
SMILESCSc1ccc(C2=CC(C=O)c3ccc(F)cc3O2)cc1
InChIInChI=1S/C17H13FO2S/c1-21-14-5-2-11(3-6-14)16-8-12(10-19)15-7-4-13(18)9-17(15)20-16/h2-10,12H,1H3
InChIKeyPZYHEQFALGAEEQ-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde?
The IUPAC name of 7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde (CID 174375611) is 7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde?
The canonical SMILES for 7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde is CSc1ccc(C2=CC(C=O)c3ccc(F)cc3O2)cc1.
What is the InChIKey of 7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde?
The InChIKey is PZYHEQFALGAEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO2S/c1-21-14-5-2-11(3-6-14)16-8-12(10-19)15-7-4-13(18)9-17(15)20-16/h2-10,12H,1H3.
What are the key properties of 7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde?
7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde has a molecular weight of 300.35 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(4-methylsulfanylphenyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174375611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).