3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene

C22H17ClOS — CID 141021120

IUPAC3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene
SMILESCSc1ccc(C2=C(c3ccc(Cl)cc3)Cc3ccccc3O2)cc1
InChIInChI=1S/C22H17ClOS/c1-25-19-12-8-16(9-13-19)22-20(15-6-10-18(23)11-7-15)14-17-4-2-3-5-21(17)24-22/h2-13H,14H2,1H3
InChIKeyUIQFTDASXIIRPL-UHFFFAOYSA-N
MW364.90 g/mol
LogP6.57
Rot. Bonds3

About 3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene

3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene (PubChem CID 141021120) has the molecular formula C22H17ClOS and a molecular weight of 364.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene
PubChem CID141021120
Molecular FormulaC22H17ClOS
Molecular Weight364.90 g/mol
Exact Mass364.07
IUPAC Name3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene
SMILESCSc1ccc(C2=C(c3ccc(Cl)cc3)Cc3ccccc3O2)cc1
InChIInChI=1S/C22H17ClOS/c1-25-19-12-8-16(9-13-19)22-20(15-6-10-18(23)11-7-15)14-17-4-2-3-5-21(17)24-22/h2-13H,14H2,1H3
InChIKeyUIQFTDASXIIRPL-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.90
LogP ≤ 56.57
H-Bond Donors ≤ 50
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 3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene (CID 141021120) is 3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene is CSc1ccc(C2=C(c3ccc(Cl)cc3)Cc3ccccc3O2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene?
The InChIKey is UIQFTDASXIIRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClOS/c1-25-19-12-8-16(9-13-19)22-20(15-6-10-18(23)11-7-15)14-17-4-2-3-5-21(17)24-22/h2-13H,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene?
3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene has a molecular weight of 364.90 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-4H-chromene is sourced from PubChem (CID 141021120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).