2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde

C18H13F3O2S — CID 174366767

IUPAC2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde
SMILESCSc1ccc(C2=C(C(F)(F)F)C(C=O)c3ccccc3O2)cc1
InChIInChI=1S/C18H13F3O2S/c1-24-12-8-6-11(7-9-12)17-16(18(19,20)21)14(10-22)13-4-2-3-5-15(13)23-17/h2-10,14H,1H3
InChIKeyBHYUWAZYMMDTJW-UHFFFAOYSA-N
MW350.36 g/mol
LogP5.06
Rot. Bonds3

About 2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde

2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde (PubChem CID 174366767) has the molecular formula C18H13F3O2S and a molecular weight of 350.36 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde
PubChem CID174366767
Molecular FormulaC18H13F3O2S
Molecular Weight350.36 g/mol
Exact Mass350.06
IUPAC Name2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde
SMILESCSc1ccc(C2=C(C(F)(F)F)C(C=O)c3ccccc3O2)cc1
InChIInChI=1S/C18H13F3O2S/c1-24-12-8-6-11(7-9-12)17-16(18(19,20)21)14(10-22)13-4-2-3-5-15(13)23-17/h2-10,14H,1H3
InChIKeyBHYUWAZYMMDTJW-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.36
LogP ≤ 55.06
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 2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde?
The IUPAC name of 2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde (CID 174366767) is 2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde is CSc1ccc(C2=C(C(F)(F)F)C(C=O)c3ccccc3O2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde?
The InChIKey is BHYUWAZYMMDTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O2S/c1-24-12-8-6-11(7-9-12)17-16(18(19,20)21)14(10-22)13-4-2-3-5-15(13)23-17/h2-10,14H,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde?
2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde has a molecular weight of 350.36 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174366767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).