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

C15H15BO3S — CID 162643511

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol
SMILESCSc1ccccc1C(O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H15BO3S/c1-20-14-5-3-2-4-12(14)15(17)10-6-7-11-9-19-16(18)13(11)8-10/h2-8,15,17-18H,9H2,1H3
InChIKeyYLCIDILTRHWMDF-UHFFFAOYSA-N
MW286.16 g/mol
LogP1.71
Rot. Bonds3

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

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol (PubChem CID 162643511) has the molecular formula C15H15BO3S and a molecular weight of 286.16 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol
PubChem CID162643511
Molecular FormulaC15H15BO3S
Molecular Weight286.16 g/mol
Exact Mass286.08
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol
SMILESCSc1ccccc1C(O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H15BO3S/c1-20-14-5-3-2-4-12(14)15(17)10-6-7-11-9-19-16(18)13(11)8-10/h2-8,15,17-18H,9H2,1H3
InChIKeyYLCIDILTRHWMDF-UHFFFAOYSA-N
XLogP1.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 51.71
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

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol
CID 162643266
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one
CID 162649693
6-(hydroxy(phenyl)methyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54581212
[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162645612
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol
CID 162653311
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol
CID 162658816
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile
CID 162659706
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
CID 162663142
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol
CID 162672766
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol
CID 162674762
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfanylphenyl)methanol
CID 162675100
(4-ethenylphenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162676030

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol (CID 162643511) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol is CSc1ccccc1C(O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol?
The InChIKey is YLCIDILTRHWMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BO3S/c1-20-14-5-3-2-4-12(14)15(17)10-6-7-11-9-19-16(18)13(11)8-10/h2-8,15,17-18H,9H2,1H3.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol has a molecular weight of 286.16 g/mol, XLogP of 1.71, 3 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)-(2-methylsulfanylphenyl)methanol is sourced from PubChem (CID 162643511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).