1-ethynylthioxanthen-9-one

C15H8OS — CID 172777297

IUPAC1-ethynylthioxanthen-9-one
SMILESC#Cc1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C15H8OS/c1-2-10-6-5-9-13-14(10)15(16)11-7-3-4-8-12(11)17-13/h1,3-9H
InChIKeyNTURZZSOVSWWIU-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.40
Rot. Bonds

About 1-ethynylthioxanthen-9-one

1-ethynylthioxanthen-9-one (PubChem CID 172777297) has the molecular formula C15H8OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-ethynylthioxanthen-9-one.

Molecular Properties

Compound Name1-ethynylthioxanthen-9-one
PubChem CID172777297
Molecular FormulaC15H8OS
Molecular Weight236.30 g/mol
Exact Mass236.03
IUPAC Name1-ethynylthioxanthen-9-one
SMILESC#Cc1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C15H8OS/c1-2-10-6-5-9-13-14(10)15(16)11-7-3-4-8-12(11)17-13/h1,3-9H
InChIKeyNTURZZSOVSWWIU-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethynylthioxanthen-9-one?
The IUPAC name of 1-ethynylthioxanthen-9-one (CID 172777297) is 1-ethynylthioxanthen-9-one.
What is the SMILES notation for 1-ethynylthioxanthen-9-one?
The canonical SMILES for 1-ethynylthioxanthen-9-one is C#Cc1cccc2sc3ccccc3c(=O)c12.
What is the InChIKey of 1-ethynylthioxanthen-9-one?
The InChIKey is NTURZZSOVSWWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8OS/c1-2-10-6-5-9-13-14(10)15(16)11-7-3-4-8-12(11)17-13/h1,3-9H.
What are the key properties of 1-ethynylthioxanthen-9-one?
1-ethynylthioxanthen-9-one has a molecular weight of 236.30 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylthioxanthen-9-one is sourced from PubChem (CID 172777297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).