[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid

C16H19BO3S — CID 62766582

IUPAC[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
SMILESCOc1ccc(CSCc2cccc(C)c2)cc1B(O)O
InChIInChI=1S/C16H19BO3S/c1-12-4-3-5-13(8-12)10-21-11-14-6-7-16(20-2)15(9-14)17(18)19/h3-9,18-19H,10-11H2,1-2H3
InChIKeyBYFNPMYOLNZMKK-UHFFFAOYSA-N
MW302.20 g/mol
LogP2.12
Rot. Bonds6

About [2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid

[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid (PubChem CID 62766582) has the molecular formula C16H19BO3S and a molecular weight of 302.20 g/mol. Its IUPAC name is [2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
PubChem CID62766582
Molecular FormulaC16H19BO3S
Molecular Weight302.20 g/mol
Exact Mass302.11
IUPAC Name[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
SMILESCOc1ccc(CSCc2cccc(C)c2)cc1B(O)O
InChIInChI=1S/C16H19BO3S/c1-12-4-3-5-13(8-12)10-21-11-14-6-7-16(20-2)15(9-14)17(18)19/h3-9,18-19H,10-11H2,1-2H3
InChIKeyBYFNPMYOLNZMKK-UHFFFAOYSA-N
XLogP2.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.12
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

[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 55113124
(2-methoxy-5-methylphenyl)boronic acid
CID 2773485
1-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62765201
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
1,2-dimethoxy-4-[3-(3-methylphenyl)propyl]benzene
CID 90949774
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate
CID 102765801
(3,4-dimethoxyphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5075756
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
(2-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 75537210
5-[(3-methylphenyl)methylsulfanylmethyl]pyridin-2-amine
CID 62766078
(2-methoxyphenyl)boronic acid;toluene
CID 159956839

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid (CID 62766582) is [2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid is COc1ccc(CSCc2cccc(C)c2)cc1B(O)O.
What is the InChIKey of [2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid?
The InChIKey is BYFNPMYOLNZMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BO3S/c1-12-4-3-5-13(8-12)10-21-11-14-6-7-16(20-2)15(9-14)17(18)19/h3-9,18-19H,10-11H2,1-2H3.
What are the key properties of [2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid?
[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid has a molecular weight of 302.20 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 62766582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).