4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene

C22H16OS — CID 46180089

IUPAC4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene
SMILESCSC1=C(C#Cc2ccccc2)COc2c1ccc1ccccc21
InChIInChI=1S/C22H16OS/c1-24-22-18(12-11-16-7-3-2-4-8-16)15-23-21-19-10-6-5-9-17(19)13-14-20(21)22/h2-10,13-14H,15H2,1H3
InChIKeyRQTNARMDTJJMMX-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.36
Rot. Bonds1

About 4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene

4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene (PubChem CID 46180089) has the molecular formula C22H16OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene.

Molecular Properties

Compound Name4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene
PubChem CID46180089
Molecular FormulaC22H16OS
Molecular Weight328.44 g/mol
Exact Mass328.09
IUPAC Name4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene
SMILESCSC1=C(C#Cc2ccccc2)COc2c1ccc1ccccc21
InChIInChI=1S/C22H16OS/c1-24-22-18(12-11-16-7-3-2-4-8-16)15-23-21-19-10-6-5-9-17(19)13-14-20(21)22/h2-10,13-14H,15H2,1H3
InChIKeyRQTNARMDTJJMMX-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene?
The IUPAC name of 4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene (CID 46180089) is 4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene.
What is the SMILES notation for 4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene?
The canonical SMILES for 4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene is CSC1=C(C#Cc2ccccc2)COc2c1ccc1ccccc21.
What is the InChIKey of 4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene?
The InChIKey is RQTNARMDTJJMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16OS/c1-24-22-18(12-11-16-7-3-2-4-8-16)15-23-21-19-10-6-5-9-17(19)13-14-20(21)22/h2-10,13-14H,15H2,1H3.
What are the key properties of 4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene?
4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene has a molecular weight of 328.44 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-(2-phenylethynyl)-2H-benzo[h]chromene is sourced from PubChem (CID 46180089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).