1,1'-biphenyl;thioxanthen-9-one

C25H18OS — CID 159774057

IUPAC1,1'-biphenyl;thioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccccc12.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H8OS.C12H10/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-8H;1-10H
InChIKeyNGMPUUZOHGVDLS-UHFFFAOYSA-N
MW366.49 g/mol
LogP6.77
Rot. Bonds1

About 1,1'-biphenyl;thioxanthen-9-one

1,1'-biphenyl;thioxanthen-9-one (PubChem CID 159774057) has the molecular formula C25H18OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1,1'-biphenyl;thioxanthen-9-one.

Molecular Properties

Compound Name1,1'-biphenyl;thioxanthen-9-one
PubChem CID159774057
Molecular FormulaC25H18OS
Molecular Weight366.49 g/mol
Exact Mass366.11
IUPAC Name1,1'-biphenyl;thioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccccc12.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H8OS.C12H10/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-8H;1-10H
InChIKeyNGMPUUZOHGVDLS-UHFFFAOYSA-N
XLogP6.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 157172339
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2-methylprop-2-enoic acid;thioxanthen-9-one
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CID 159668909
N-(9-oxothioxanthen-2-yl)-4-phenylbenzamide
CID 7313885
2-phenylsulfanylthioxanthen-9-one
CID 66915289
2-bromo-7-phenylthioxanthen-9-one
CID 123137766
dibenzothiophene;formaldehyde
CID 20556925
dibenzothiophene;methane
CID 162233710
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201
2-tert-butylthioxanthen-9-one
CID 15593710

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;thioxanthen-9-one?
The IUPAC name of 1,1'-biphenyl;thioxanthen-9-one (CID 159774057) is 1,1'-biphenyl;thioxanthen-9-one.
What is the SMILES notation for 1,1'-biphenyl;thioxanthen-9-one?
The canonical SMILES for 1,1'-biphenyl;thioxanthen-9-one is O=c1c2ccccc2sc2ccccc12.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;thioxanthen-9-one?
The InChIKey is NGMPUUZOHGVDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS.C12H10/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-8H;1-10H.
What are the key properties of 1,1'-biphenyl;thioxanthen-9-one?
1,1'-biphenyl;thioxanthen-9-one has a molecular weight of 366.49 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;thioxanthen-9-one is sourced from PubChem (CID 159774057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).