3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one

C22H16O2S — CID 132535950

IUPAC3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one
SMILESCc1ccc(Sc2c(-c3ccccc3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C22H16O2S/c1-15-11-13-17(14-12-15)25-21-20(16-7-3-2-4-8-16)18-9-5-6-10-19(18)24-22(21)23/h2-14H,1H3
InChIKeyMYECLNJHGJCGPO-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.92
Rot. Bonds3

About 3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one

3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one (PubChem CID 132535950) has the molecular formula C22H16O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one
PubChem CID132535950
Molecular FormulaC22H16O2S
Molecular Weight344.44 g/mol
Exact Mass344.09
IUPAC Name3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one
SMILESCc1ccc(Sc2c(-c3ccccc3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C22H16O2S/c1-15-11-13-17(14-12-15)25-21-20(16-7-3-2-4-8-16)18-9-5-6-10-19(18)24-22(21)23/h2-14H,1H3
InChIKeyMYECLNJHGJCGPO-UHFFFAOYSA-N
XLogP5.92
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one (CID 132535950) is 3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one is Cc1ccc(Sc2c(-c3ccccc3)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one?
The InChIKey is MYECLNJHGJCGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2S/c1-15-11-13-17(14-12-15)25-21-20(16-7-3-2-4-8-16)18-9-5-6-10-19(18)24-22(21)23/h2-14H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one?
3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one has a molecular weight of 344.44 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-4-phenylchromen-2-one is sourced from PubChem (CID 132535950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).