4-phenyl-3-phenylsulfanylchromen-2-one

C21H14O2S — CID 164686492

IUPAC4-phenyl-3-phenylsulfanylchromen-2-one
SMILESO=c1oc2ccccc2c(-c2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C21H14O2S/c22-21-20(24-16-11-5-2-6-12-16)19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)23-21/h1-14H
InChIKeyBBBWCFFUUMWTJY-UHFFFAOYSA-N
MW330.41 g/mol
LogP5.61
Rot. Bonds3

About 4-phenyl-3-phenylsulfanylchromen-2-one

4-phenyl-3-phenylsulfanylchromen-2-one (PubChem CID 164686492) has the molecular formula C21H14O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-phenyl-3-phenylsulfanylchromen-2-one.

Molecular Properties

Compound Name4-phenyl-3-phenylsulfanylchromen-2-one
PubChem CID164686492
Molecular FormulaC21H14O2S
Molecular Weight330.41 g/mol
Exact Mass330.07
IUPAC Name4-phenyl-3-phenylsulfanylchromen-2-one
SMILESO=c1oc2ccccc2c(-c2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C21H14O2S/c22-21-20(24-16-11-5-2-6-12-16)19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)23-21/h1-14H
InChIKeyBBBWCFFUUMWTJY-UHFFFAOYSA-N
XLogP5.61
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.61
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 4-phenyl-3-phenylsulfanylchromen-2-one?
The IUPAC name of 4-phenyl-3-phenylsulfanylchromen-2-one (CID 164686492) is 4-phenyl-3-phenylsulfanylchromen-2-one.
What is the SMILES notation for 4-phenyl-3-phenylsulfanylchromen-2-one?
The canonical SMILES for 4-phenyl-3-phenylsulfanylchromen-2-one is O=c1oc2ccccc2c(-c2ccccc2)c1Sc1ccccc1.
What is the InChIKey of 4-phenyl-3-phenylsulfanylchromen-2-one?
The InChIKey is BBBWCFFUUMWTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O2S/c22-21-20(24-16-11-5-2-6-12-16)19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)23-21/h1-14H.
What are the key properties of 4-phenyl-3-phenylsulfanylchromen-2-one?
4-phenyl-3-phenylsulfanylchromen-2-one has a molecular weight of 330.41 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-phenylsulfanylchromen-2-one is sourced from PubChem (CID 164686492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).