5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one

C14H10O2S — CID 13349667

IUPAC5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one
SMILESCSc1c(=O)c(O)c2ccc3ccccc1c32
InChIInChI=1S/C14H10O2S/c1-17-14-10-5-3-2-4-8-6-7-9(11(8)10)12(15)13(14)16/h2-7,15H,1H3
InChIKeyMHFFVTLWEKXPGQ-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.22
Rot. Bonds1

About 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one

5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one (PubChem CID 13349667) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one.

Molecular Properties

Compound Name5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one
PubChem CID13349667
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC Name5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one
SMILESCSc1c(=O)c(O)c2ccc3ccccc1c32
InChIInChI=1S/C14H10O2S/c1-17-14-10-5-3-2-4-8-6-7-9(11(8)10)12(15)13(14)16/h2-7,15H,1H3
InChIKeyMHFFVTLWEKXPGQ-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azulene(4)', 'substructure': 'N/A'}

Analyze 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one?
The IUPAC name of 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one (CID 13349667) is 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one.
What is the SMILES notation for 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one?
The canonical SMILES for 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one is CSc1c(=O)c(O)c2ccc3ccccc1c32.
What is the InChIKey of 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one?
The InChIKey is MHFFVTLWEKXPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S/c1-17-14-10-5-3-2-4-8-6-7-9(11(8)10)12(15)13(14)16/h2-7,15H,1H3.
What are the key properties of 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one?
5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one has a molecular weight of 242.30 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one is sourced from PubChem (CID 13349667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).