(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol

C18H23BO3SSi — CID 162661760

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol
SMILESC[Si](C)(C)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C18H23BO3SSi/c1-24(2,3)12-23-16-8-6-13(7-9-16)18(20)14-4-5-15-11-22-19(21)17(15)10-14/h4-10,18,20-21H,11-12H2,1-3H3
InChIKeyBVMNHYIIOHHGAM-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.96
Rot. Bonds5

About (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol (PubChem CID 162661760) has the molecular formula C18H23BO3SSi and a molecular weight of 358.34 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol
PubChem CID162661760
Molecular FormulaC18H23BO3SSi
Molecular Weight358.34 g/mol
Exact Mass358.12
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol
SMILESC[Si](C)(C)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C18H23BO3SSi/c1-24(2,3)12-23-16-8-6-13(7-9-16)18(20)14-4-5-15-11-22-19(21)17(15)10-14/h4-10,18,20-21H,11-12H2,1-3H3
InChIKeyBVMNHYIIOHHGAM-UHFFFAOYSA-N
XLogP2.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.96
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 (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol (CID 162661760) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol is C[Si](C)(C)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol?
The InChIKey is BVMNHYIIOHHGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BO3SSi/c1-24(2,3)12-23-16-8-6-13(7-9-16)18(20)14-4-5-15-11-22-19(21)17(15)10-14/h4-10,18,20-21H,11-12H2,1-3H3.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol has a molecular weight of 358.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trimethylsilylmethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 162661760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).