(3-benzylsulfanylphenoxy)boronic acid

C13H13BO3S — CID 142685074

IUPAC(3-benzylsulfanylphenoxy)boronic acid
SMILESOB(O)Oc1cccc(SCc2ccccc2)c1
InChIInChI=1S/C13H13BO3S/c15-14(16)17-12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
InChIKeyJWIWNLIWIIBWRK-UHFFFAOYSA-N
MW260.12 g/mol
LogP2.33
Rot. Bonds5

About (3-benzylsulfanylphenoxy)boronic acid

(3-benzylsulfanylphenoxy)boronic acid (PubChem CID 142685074) has the molecular formula C13H13BO3S and a molecular weight of 260.12 g/mol. Its IUPAC name is (3-benzylsulfanylphenoxy)boronic acid.

Molecular Properties

Compound Name(3-benzylsulfanylphenoxy)boronic acid
PubChem CID142685074
Molecular FormulaC13H13BO3S
Molecular Weight260.12 g/mol
Exact Mass260.07
IUPAC Name(3-benzylsulfanylphenoxy)boronic acid
SMILESOB(O)Oc1cccc(SCc2ccccc2)c1
InChIInChI=1S/C13H13BO3S/c15-14(16)17-12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
InChIKeyJWIWNLIWIIBWRK-UHFFFAOYSA-N
XLogP2.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate
CID 67087303
tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
CID 175833419
3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid
CID 142913600
4-[(3-methoxyphenyl)sulfanylmethyl]-N-phenylbenzamide
CID 35042620
[4-(phenylsulfanylmethyl)phenyl]methanol
CID 59255239
[3-(10-phenylanthracen-9-yl)phenoxy]boronic acid
CID 142728321
tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate
CID 171804921
1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
CID 3090418
1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene
CID 54180281
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004

Frequently Asked Questions

What is the IUPAC name of (3-benzylsulfanylphenoxy)boronic acid?
The IUPAC name of (3-benzylsulfanylphenoxy)boronic acid (CID 142685074) is (3-benzylsulfanylphenoxy)boronic acid.
What is the SMILES notation for (3-benzylsulfanylphenoxy)boronic acid?
The canonical SMILES for (3-benzylsulfanylphenoxy)boronic acid is OB(O)Oc1cccc(SCc2ccccc2)c1.
What is the InChIKey of (3-benzylsulfanylphenoxy)boronic acid?
The InChIKey is JWIWNLIWIIBWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BO3S/c15-14(16)17-12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2.
What are the key properties of (3-benzylsulfanylphenoxy)boronic acid?
(3-benzylsulfanylphenoxy)boronic acid has a molecular weight of 260.12 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylsulfanylphenoxy)boronic acid is sourced from PubChem (CID 142685074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).