7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one

C23H18O3S2 — CID 102503603

IUPAC7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one
SMILESCc1ccc(Sc2cc3ccc(=O)oc3c(Sc3ccc(C)cc3)c2O)cc1
InChIInChI=1S/C23H18O3S2/c1-14-3-8-17(9-4-14)27-19-13-16-7-12-20(24)26-22(16)23(21(19)25)28-18-10-5-15(2)6-11-18/h3-13,25H,1-2H3
InChIKeyGRLLDTHLYRQRBB-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.42
Rot. Bonds4

About 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one

7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one (PubChem CID 102503603) has the molecular formula C23H18O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one
PubChem CID102503603
Molecular FormulaC23H18O3S2
Molecular Weight406.53 g/mol
Exact Mass406.07
IUPAC Name7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one
SMILESCc1ccc(Sc2cc3ccc(=O)oc3c(Sc3ccc(C)cc3)c2O)cc1
InChIInChI=1S/C23H18O3S2/c1-14-3-8-17(9-4-14)27-19-13-16-7-12-20(24)26-22(16)23(21(19)25)28-18-10-5-15(2)6-11-18/h3-13,25H,1-2H3
InChIKeyGRLLDTHLYRQRBB-UHFFFAOYSA-N
XLogP6.42
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-hydroxy-7-methylchromen-2-one
CID 145496971
7-(4-methylphenyl)chromen-2-one
CID 50994676
2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one
CID 155279274
6,7-bis(4-methylphenyl)chromen-2-one
CID 58882740
6,7-dihydroxychromen-2-one
CID 5281416
6,7-dihydroxychromen-2-one;phosphane
CID 175526881
6-methyl-8-nitrochromen-2-one
CID 176726542
4-ethyl-2-(4-methylphenyl)sulfanylphenol
CID 22763953
methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate
CID 101010779
6,7-dihydroxy-4-methyl-8-[(4-methylphenyl)diazenyl]chromen-2-one
CID 135471441
3-(4-bromophenyl)sulfanyl-4-hydroxy-1,6-dimethylpyridin-2-one
CID 135033848
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one?
The IUPAC name of 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one (CID 102503603) is 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one is Cc1ccc(Sc2cc3ccc(=O)oc3c(Sc3ccc(C)cc3)c2O)cc1.
What is the InChIKey of 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one?
The InChIKey is GRLLDTHLYRQRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3S2/c1-14-3-8-17(9-4-14)27-19-13-16-7-12-20(24)26-22(16)23(21(19)25)28-18-10-5-15(2)6-11-18/h3-13,25H,1-2H3.
What are the key properties of 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one?
7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one has a molecular weight of 406.53 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6,8-bis[(4-methylphenyl)sulfanyl]chromen-2-one is sourced from PubChem (CID 102503603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).