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

C14H13BO3S — CID 162643266

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol
SMILESOB1OCc2ccc(C(O)c3ccc(S)cc3)cc21
InChIInChI=1S/C14H13BO3S/c16-14(9-3-5-12(19)6-4-9)10-1-2-11-8-18-15(17)13(11)7-10/h1-7,14,16-17,19H,8H2
InChIKeyNIKMLYLOEKFVNE-UHFFFAOYSA-N
MW272.13 g/mol
LogP1.27
Rot. Bonds2

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

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol (PubChem CID 162643266) has the molecular formula C14H13BO3S and a molecular weight of 272.13 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol
PubChem CID162643266
Molecular FormulaC14H13BO3S
Molecular Weight272.13 g/mol
Exact Mass272.07
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol
SMILESOB1OCc2ccc(C(O)c3ccc(S)cc3)cc21
InChIInChI=1S/C14H13BO3S/c16-14(9-3-5-12(19)6-4-9)10-1-2-11-8-18-15(17)13(11)7-10/h1-7,14,16-17,19H,8H2
InChIKeyNIKMLYLOEKFVNE-UHFFFAOYSA-N
XLogP1.27
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
(4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162660560
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-phenylphenyl)methanol
CID 162673555
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 162674554
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol
CID 162674762

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol (CID 162643266) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol is OB1OCc2ccc(C(O)c3ccc(S)cc3)cc21.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol?
The InChIKey is NIKMLYLOEKFVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO3S/c16-14(9-3-5-12(19)6-4-9)10-1-2-11-8-18-15(17)13(11)7-10/h1-7,14,16-17,19H,8H2.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol has a molecular weight of 272.13 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 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-sulfanylphenyl)methanol is sourced from PubChem (CID 162643266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).