(4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol

C21H19BO3S — CID 162649245

IUPAC(4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
SMILESOB1OCc2ccc(C(O)c3ccc(SCc4ccccc4)cc3)cc21
InChIInChI=1S/C21H19BO3S/c23-21(17-6-7-18-13-25-22(24)20(18)12-17)16-8-10-19(11-9-16)26-14-15-4-2-1-3-5-15/h1-12,21,23-24H,13-14H2
InChIKeyKXBRHTGFIXEZAZ-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.28
Rot. Bonds5

About (4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol

(4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol (PubChem CID 162649245) has the molecular formula C21H19BO3S and a molecular weight of 362.26 g/mol. Its IUPAC name is (4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol.

Molecular Properties

Compound Name(4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
PubChem CID162649245
Molecular FormulaC21H19BO3S
Molecular Weight362.26 g/mol
Exact Mass362.11
IUPAC Name(4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
SMILESOB1OCc2ccc(C(O)c3ccc(SCc4ccccc4)cc3)cc21
InChIInChI=1S/C21H19BO3S/c23-21(17-6-7-18-13-25-22(24)20(18)12-17)16-8-10-19(11-9-16)26-14-15-4-2-1-3-5-15/h1-12,21,23-24H,13-14H2
InChIKeyKXBRHTGFIXEZAZ-UHFFFAOYSA-N
XLogP3.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The IUPAC name of (4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol (CID 162649245) is (4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol.
What is the SMILES notation for (4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The canonical SMILES for (4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol is OB1OCc2ccc(C(O)c3ccc(SCc4ccccc4)cc3)cc21.
What is the InChIKey of (4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The InChIKey is KXBRHTGFIXEZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BO3S/c23-21(17-6-7-18-13-25-22(24)20(18)12-17)16-8-10-19(11-9-16)26-14-15-4-2-1-3-5-15/h1-12,21,23-24H,13-14H2.
What are the key properties of (4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
(4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol has a molecular weight of 362.26 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfanylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol is sourced from PubChem (CID 162649245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).