9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one

C24H20O3S — CID 142246522

IUPAC9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one
SMILESCC(=S)CCc1ccc(-c2c3ccc(=O)cc-3oc3cc(C)ccc23)c(O)c1
InChIInChI=1S/C24H20O3S/c1-14-3-8-19-22(11-14)27-23-13-17(25)7-10-20(23)24(19)18-9-6-16(12-21(18)26)5-4-15(2)28/h3,6-13,26H,4-5H2,1-2H3
InChIKeyLLSIBZSGPHKTEE-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.90
Rot. Bonds4

About 9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one

9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one (PubChem CID 142246522) has the molecular formula C24H20O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one.

Molecular Properties

Compound Name9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one
PubChem CID142246522
Molecular FormulaC24H20O3S
Molecular Weight388.49 g/mol
Exact Mass388.11
IUPAC Name9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one
SMILESCC(=S)CCc1ccc(-c2c3ccc(=O)cc-3oc3cc(C)ccc23)c(O)c1
InChIInChI=1S/C24H20O3S/c1-14-3-8-19-22(11-14)27-23-13-17(25)7-10-20(23)24(19)18-9-6-16(12-21(18)26)5-4-15(2)28/h3,6-13,26H,4-5H2,1-2H3
InChIKeyLLSIBZSGPHKTEE-UHFFFAOYSA-N
XLogP5.90
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
CID 159816999
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078
9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
CID 126579741
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one
CID 58291488
5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 145051648
4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate
CID 58352476
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
CID 177485324
CID 177485324

Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one?
The IUPAC name of 9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one (CID 142246522) is 9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one.
What is the SMILES notation for 9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one?
The canonical SMILES for 9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one is CC(=S)CCc1ccc(-c2c3ccc(=O)cc-3oc3cc(C)ccc23)c(O)c1.
What is the InChIKey of 9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one?
The InChIKey is LLSIBZSGPHKTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3S/c1-14-3-8-19-22(11-14)27-23-13-17(25)7-10-20(23)24(19)18-9-6-16(12-21(18)26)5-4-15(2)28/h3,6-13,26H,4-5H2,1-2H3.
What are the key properties of 9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one?
9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one has a molecular weight of 388.49 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one is sourced from PubChem (CID 142246522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).