1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole

C13H11BO2S — CID 54583207

IUPAC1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole
SMILESOB1OCc2ccc(Sc3ccccc3)cc21
InChIInChI=1S/C13H11BO2S/c15-14-13-8-12(7-6-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8,15H,9H2
InChIKeyZMFMGJUEAIXARG-UHFFFAOYSA-N
MW242.11 g/mol
LogP2.06
Rot. Bonds2

About 1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole

1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole (PubChem CID 54583207) has the molecular formula C13H11BO2S and a molecular weight of 242.11 g/mol. Its IUPAC name is 1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole
PubChem CID54583207
Molecular FormulaC13H11BO2S
Molecular Weight242.11 g/mol
Exact Mass242.06
IUPAC Name1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole
SMILESOB1OCc2ccc(Sc3ccccc3)cc21
InChIInChI=1S/C13H11BO2S/c15-14-13-8-12(7-6-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8,15H,9H2
InChIKeyZMFMGJUEAIXARG-UHFFFAOYSA-N
XLogP2.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(phenylsulfinyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54584180
p-(Phenylthio)benzyl alcohol
CID 80593
6-((4-(Aminomethyl)phenyl)thio)benzo[c][1,2]oxaborol-1(3H)-ol hydrochloride
CID 71568277
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol
CID 162672766
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfanylphenyl)methanol
CID 162675100
6-(phenylsulfonyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54580236
[4-(Benzylsulfanyl)phenyl]methanol
CID 4349993
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 162667547
6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole
CID 24966621
6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole
CID 58413846
1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole
CID 59420314
1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
CID 59420316

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole (CID 54583207) is 1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole is OB1OCc2ccc(Sc3ccccc3)cc21.
What is the InChIKey of 1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole?
The InChIKey is ZMFMGJUEAIXARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BO2S/c15-14-13-8-12(7-6-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8,15H,9H2.
What are the key properties of 1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole?
1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole has a molecular weight of 242.11 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-phenylsulfanyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 54583207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).