11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one

C22H13BrOS — CID 59502538

IUPAC11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one
SMILESCc1ccc2sc3cc4cc5cccc(Br)c5cc4cc3c(=O)c2c1
InChIInChI=1S/C22H13BrOS/c1-12-5-6-20-17(7-12)22(24)18-10-15-9-16-13(3-2-4-19(16)23)8-14(15)11-21(18)25-20/h2-11H,1H3
InChIKeyXJVDXLYJJCALJX-UHFFFAOYSA-N
MW405.32 g/mol
LogP6.79
Rot. Bonds

About 11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one

11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one (PubChem CID 59502538) has the molecular formula C22H13BrOS and a molecular weight of 405.32 g/mol. Its IUPAC name is 11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one.

Molecular Properties

Compound Name11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one
PubChem CID59502538
Molecular FormulaC22H13BrOS
Molecular Weight405.32 g/mol
Exact Mass403.99
IUPAC Name11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one
SMILESCc1ccc2sc3cc4cc5cccc(Br)c5cc4cc3c(=O)c2c1
InChIInChI=1S/C22H13BrOS/c1-12-5-6-20-17(7-12)22(24)18-10-15-9-16-13(3-2-4-19(16)23)8-14(15)11-21(18)25-20/h2-11H,1H3
InChIKeyXJVDXLYJJCALJX-UHFFFAOYSA-N
XLogP6.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 56.79
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

acetic acid;1-bromo-7-methylnaphthalene
CID 174655473
2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one
CID 59502516
3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
CID 10385011
7,19-dimethyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 156529970
2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one
CID 59502532
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
CID 86587294
7-methyl-9-oxothioxanthene-3-carboxamide
CID 10730685
2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one
CID 89027833
10-tert-butylnaphtho[2,3-b]thioxanthen-14-one
CID 140554403
10-chloronaphtho[2,3-b]thioxanthen-14-one
CID 59502506

Frequently Asked Questions

What is the IUPAC name of 11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one?
The IUPAC name of 11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one (CID 59502538) is 11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one.
What is the SMILES notation for 11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one?
The canonical SMILES for 11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one is Cc1ccc2sc3cc4cc5cccc(Br)c5cc4cc3c(=O)c2c1.
What is the InChIKey of 11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one?
The InChIKey is XJVDXLYJJCALJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrOS/c1-12-5-6-20-17(7-12)22(24)18-10-15-9-16-13(3-2-4-19(16)23)8-14(15)11-21(18)25-20/h2-11H,1H3.
What are the key properties of 11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one?
11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one has a molecular weight of 405.32 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one is sourced from PubChem (CID 59502538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).