aniline;thioxanthen-9-one

C19H15NOS — CID 157172339

IUPACaniline;thioxanthen-9-one
SMILESNc1ccccc1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C13H8OS.C6H7N/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;7-6-4-2-1-3-5-6/h1-8H;1-5H,7H2
InChIKeyANPQYXPQZDCHQW-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.68
Rot. Bonds

About aniline;thioxanthen-9-one

aniline;thioxanthen-9-one (PubChem CID 157172339) has the molecular formula C19H15NOS and a molecular weight of 305.40 g/mol. Its IUPAC name is aniline;thioxanthen-9-one.

Molecular Properties

Compound Nameaniline;thioxanthen-9-one
PubChem CID157172339
Molecular FormulaC19H15NOS
Molecular Weight305.40 g/mol
Exact Mass305.09
IUPAC Nameaniline;thioxanthen-9-one
SMILESNc1ccccc1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C13H8OS.C6H7N/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;7-6-4-2-1-3-5-6/h1-8H;1-5H,7H2
InChIKeyANPQYXPQZDCHQW-UHFFFAOYSA-N
XLogP4.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;thioxanthen-9-one
CID 159774057
4-aminothioxanthen-9-one
CID 14929523
2-methylprop-2-enoic acid;thioxanthen-9-one
CID 174860771
benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)
CID 159668909
2-phenylsulfanylthioxanthen-9-one
CID 66915289
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
9-oxothioxanthene-3-carboxamide
CID 10848607
2-amino-1-methylthioxanthen-9-one
CID 10444372
dibenzothiophene;formaldehyde
CID 20556925
dibenzothiophene;methane
CID 162233710
1-methoxy-2-(2-methoxyethoxy)ethane;thioxanthen-9-one
CID 165009765
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201

Frequently Asked Questions

What is the IUPAC name of aniline;thioxanthen-9-one?
The IUPAC name of aniline;thioxanthen-9-one (CID 157172339) is aniline;thioxanthen-9-one.
What is the SMILES notation for aniline;thioxanthen-9-one?
The canonical SMILES for aniline;thioxanthen-9-one is Nc1ccccc1.O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of aniline;thioxanthen-9-one?
The InChIKey is ANPQYXPQZDCHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS.C6H7N/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;7-6-4-2-1-3-5-6/h1-8H;1-5H,7H2.
What are the key properties of aniline;thioxanthen-9-one?
aniline;thioxanthen-9-one has a molecular weight of 305.40 g/mol, XLogP of 4.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;thioxanthen-9-one is sourced from PubChem (CID 157172339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).