(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid

C22H15BO2S — CID 142752823

IUPAC(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
SMILESOB(O)c1cccc(-c2ccc3ccc4sc5ccccc5c4c3c2)c1
InChIInChI=1S/C22H15BO2S/c24-23(25)17-5-3-4-15(12-17)16-9-8-14-10-11-21-22(19(14)13-16)18-6-1-2-7-20(18)26-21/h1-13,24-25H
InChIKeyTVEMSFJEULFVSQ-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.55
Rot. Bonds2

About (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid

(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid (PubChem CID 142752823) has the molecular formula C22H15BO2S and a molecular weight of 354.24 g/mol. Its IUPAC name is (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid.

Molecular Properties

Compound Name(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
PubChem CID142752823
Molecular FormulaC22H15BO2S
Molecular Weight354.24 g/mol
Exact Mass354.09
IUPAC Name(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
SMILESOB(O)c1cccc(-c2ccc3ccc4sc5ccccc5c4c3c2)c1
InChIInChI=1S/C22H15BO2S/c24-23(25)17-5-3-4-15(12-17)16-9-8-14-10-11-21-22(19(14)13-16)18-6-1-2-7-20(18)26-21/h1-13,24-25H
InChIKeyTVEMSFJEULFVSQ-UHFFFAOYSA-N
XLogP4.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430175
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
18-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186238
2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid
CID 160866408
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
CID 170036987
(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid
CID 170529242
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227
(7-phenyldibenzothiophen-2-yl)boronic acid
CID 141436106
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426398

Frequently Asked Questions

What is the IUPAC name of (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid?
The IUPAC name of (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid (CID 142752823) is (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid.
What is the SMILES notation for (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid?
The canonical SMILES for (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid is OB(O)c1cccc(-c2ccc3ccc4sc5ccccc5c4c3c2)c1.
What is the InChIKey of (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid?
The InChIKey is TVEMSFJEULFVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BO2S/c24-23(25)17-5-3-4-15(12-17)16-9-8-14-10-11-21-22(19(14)13-16)18-6-1-2-7-20(18)26-21/h1-13,24-25H.
What are the key properties of (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid?
(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid has a molecular weight of 354.24 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid is sourced from PubChem (CID 142752823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).