naphtho[1,2-b][1]benzothiol-9-ylboronic acid

C16H11BO2S — CID 142752829

IUPACnaphtho[1,2-b][1]benzothiol-9-ylboronic acid
SMILESOB(O)c1ccc2c(c1)sc1c3ccccc3ccc21
InChIInChI=1S/C16H11BO2S/c18-17(19)11-6-8-13-14-7-5-10-3-1-2-4-12(10)16(14)20-15(13)9-11/h1-9,18-19H
InChIKeyWVTSVRGATJWTJS-UHFFFAOYSA-N
MW278.14 g/mol
LogP2.89
Rot. Bonds1

About naphtho[1,2-b][1]benzothiol-9-ylboronic acid

naphtho[1,2-b][1]benzothiol-9-ylboronic acid (PubChem CID 142752829) has the molecular formula C16H11BO2S and a molecular weight of 278.14 g/mol. Its IUPAC name is naphtho[1,2-b][1]benzothiol-9-ylboronic acid.

Molecular Properties

Compound Namenaphtho[1,2-b][1]benzothiol-9-ylboronic acid
PubChem CID142752829
Molecular FormulaC16H11BO2S
Molecular Weight278.14 g/mol
Exact Mass278.06
IUPAC Namenaphtho[1,2-b][1]benzothiol-9-ylboronic acid
SMILESOB(O)c1ccc2c(c1)sc1c3ccccc3ccc21
InChIInChI=1S/C16H11BO2S/c18-17(19)11-6-8-13-14-7-5-10-3-1-2-4-12(10)16(14)20-15(13)9-11/h1-9,18-19H
InChIKeyWVTSVRGATJWTJS-UHFFFAOYSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.89
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-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503725
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid
CID 177294797
4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene
CID 89057674
5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole
CID 157201533
9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 156865196
8-propan-2-ylnaphtho[1,2-b][1]benzothiole
CID 158779749
(7-phenyldibenzothiophen-2-yl)boronic acid
CID 141436106
(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
CID 142752823
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086

Frequently Asked Questions

What is the IUPAC name of naphtho[1,2-b][1]benzothiol-9-ylboronic acid?
The IUPAC name of naphtho[1,2-b][1]benzothiol-9-ylboronic acid (CID 142752829) is naphtho[1,2-b][1]benzothiol-9-ylboronic acid.
What is the SMILES notation for naphtho[1,2-b][1]benzothiol-9-ylboronic acid?
The canonical SMILES for naphtho[1,2-b][1]benzothiol-9-ylboronic acid is OB(O)c1ccc2c(c1)sc1c3ccccc3ccc21.
What is the InChIKey of naphtho[1,2-b][1]benzothiol-9-ylboronic acid?
The InChIKey is WVTSVRGATJWTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BO2S/c18-17(19)11-6-8-13-14-7-5-10-3-1-2-4-12(10)16(14)20-15(13)9-11/h1-9,18-19H.
What are the key properties of naphtho[1,2-b][1]benzothiol-9-ylboronic acid?
naphtho[1,2-b][1]benzothiol-9-ylboronic acid has a molecular weight of 278.14 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphtho[1,2-b][1]benzothiol-9-ylboronic acid is sourced from PubChem (CID 142752829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).