9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one

C17H16O2S4 — CID 102114710

IUPAC9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one
SMILESCSC1=CC(=O)c2c(O)cc(SC)c3c(SC)cc(SC)c1c23
InChIInChI=1S/C17H16O2S4/c1-20-10-5-8(18)14-9(19)6-11(21-2)16-13(23-4)7-12(22-3)15(10)17(14)16/h5-7,18H,1-4H3
InChIKeyFSUBNQKJRQHLHM-UHFFFAOYSA-N
MW380.58 g/mol
LogP5.61
Rot. Bonds4

About 9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one

9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one (PubChem CID 102114710) has the molecular formula C17H16O2S4 and a molecular weight of 380.58 g/mol. Its IUPAC name is 9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one.

Molecular Properties

Compound Name9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one
PubChem CID102114710
Molecular FormulaC17H16O2S4
Molecular Weight380.58 g/mol
Exact Mass380.00
IUPAC Name9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one
SMILESCSC1=CC(=O)c2c(O)cc(SC)c3c(SC)cc(SC)c1c23
InChIInChI=1S/C17H16O2S4/c1-20-10-5-8(18)14-9(19)6-11(21-2)16-13(23-4)7-12(22-3)15(10)17(14)16/h5-7,18H,1-4H3
InChIKeyFSUBNQKJRQHLHM-UHFFFAOYSA-N
XLogP5.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one?
The IUPAC name of 9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one (CID 102114710) is 9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one.
What is the SMILES notation for 9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one?
The canonical SMILES for 9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one is CSC1=CC(=O)c2c(O)cc(SC)c3c(SC)cc(SC)c1c23.
What is the InChIKey of 9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one?
The InChIKey is FSUBNQKJRQHLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S4/c1-20-10-5-8(18)14-9(19)6-11(21-2)16-13(23-4)7-12(22-3)15(10)17(14)16/h5-7,18H,1-4H3.
What are the key properties of 9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one?
9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one has a molecular weight of 380.58 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3,4,6,7-tetrakis(methylsulfanyl)phenalen-1-one is sourced from PubChem (CID 102114710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).