[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid

C15H17BO2S — CID 55113124

IUPAC[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
SMILESCc1cccc(CSCc2ccc(B(O)O)cc2)c1
InChIInChI=1S/C15H17BO2S/c1-12-3-2-4-14(9-12)11-19-10-13-5-7-15(8-6-13)16(17)18/h2-9,17-18H,10-11H2,1H3
InChIKeyMTDBGJVDZPADAO-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.11
Rot. Bonds5

About [4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid

[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid (PubChem CID 55113124) has the molecular formula C15H17BO2S and a molecular weight of 272.18 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
PubChem CID55113124
Molecular FormulaC15H17BO2S
Molecular Weight272.18 g/mol
Exact Mass272.10
IUPAC Name[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
SMILESCc1cccc(CSCc2ccc(B(O)O)cc2)c1
InChIInChI=1S/C15H17BO2S/c1-12-3-2-4-14(9-12)11-19-10-13-5-7-15(8-6-13)16(17)18/h2-9,17-18H,10-11H2,1H3
InChIKeyMTDBGJVDZPADAO-UHFFFAOYSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.11
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

[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 62766582
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
5-[(3-methylphenyl)methylsulfanylmethyl]pyridin-2-amine
CID 62766078
trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide
CID 63703401
[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 107880544
3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol
CID 114496280
5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62770742
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63580705
5-methyl-4-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63581065
5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
CID 78848426

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid (CID 55113124) is [4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid is Cc1cccc(CSCc2ccc(B(O)O)cc2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid?
The InChIKey is MTDBGJVDZPADAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO2S/c1-12-3-2-4-14(9-12)11-19-10-13-5-7-15(8-6-13)16(17)18/h2-9,17-18H,10-11H2,1H3.
What are the key properties of [4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid?
[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid has a molecular weight of 272.18 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 55113124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).