(10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid

C22H15BO2S — CID 164799797

IUPAC(10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid
SMILESOB(O)c1cc(-c2ccccc2)cc2c1sc1ccc3ccccc3c12
InChIInChI=1S/C22H15BO2S/c24-23(25)19-13-16(14-6-2-1-3-7-14)12-18-21-17-9-5-4-8-15(17)10-11-20(21)26-22(18)19/h1-13,24-25H
InChIKeyDVWFQXMMJTTYQC-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.55
Rot. Bonds2

About (10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid

(10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid (PubChem CID 164799797) has the molecular formula C22H15BO2S and a molecular weight of 354.24 g/mol. Its IUPAC name is (10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid.

Molecular Properties

Compound Name(10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid
PubChem CID164799797
Molecular FormulaC22H15BO2S
Molecular Weight354.24 g/mol
Exact Mass354.09
IUPAC Name(10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid
SMILESOB(O)c1cc(-c2ccccc2)cc2c1sc1ccc3ccccc3c12
InChIInChI=1S/C22H15BO2S/c24-23(25)19-13-16(14-6-2-1-3-7-14)12-18-21-17-9-5-4-8-15(17)10-11-20(21)26-22(18)19/h1-13,24-25H
InChIKeyDVWFQXMMJTTYQC-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'}

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Related Compounds

9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid
CID 159933619
(2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid
CID 142752830
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190952
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
CID 142752823
9-[4-(3,5-diphenylphenyl)phenyl]-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122466081
15-[4-(3,5-diphenylphenyl)phenyl]-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122466080
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447
N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170038880
N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline
CID 121261326

Frequently Asked Questions

What is the IUPAC name of (10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid?
The IUPAC name of (10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid (CID 164799797) is (10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid.
What is the SMILES notation for (10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid?
The canonical SMILES for (10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid is OB(O)c1cc(-c2ccccc2)cc2c1sc1ccc3ccccc3c12.
What is the InChIKey of (10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid?
The InChIKey is DVWFQXMMJTTYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BO2S/c24-23(25)19-13-16(14-6-2-1-3-7-14)12-18-21-17-9-5-4-8-15(17)10-11-20(21)26-22(18)19/h1-13,24-25H.
What are the key properties of (10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid?
(10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)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 (10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid is sourced from PubChem (CID 164799797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).