(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid

C13H21BO3S — CID 121004082

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid
SMILESCSc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C13H21BO3S/c1-12(2,15)13(3,4)17-14(16)10-6-8-11(18-5)9-7-10/h6-9,15-16H,1-5H3
InChIKeyWSGHCEXMUAYUOX-UHFFFAOYSA-N
MW268.19 g/mol
LogP1.66
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid (PubChem CID 121004082) has the molecular formula C13H21BO3S and a molecular weight of 268.19 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid
PubChem CID121004082
Molecular FormulaC13H21BO3S
Molecular Weight268.19 g/mol
Exact Mass268.13
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid
SMILESCSc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C13H21BO3S/c1-12(2,15)13(3,4)17-14(16)10-6-8-11(18-5)9-7-10/h6-9,15-16H,1-5H3
InChIKeyWSGHCEXMUAYUOX-UHFFFAOYSA-N
XLogP1.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 51.66
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

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
CID 155885675
(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 121000604
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid
CID 71307428
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 52987825
(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 131697685
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68674197
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid
CID 56844776
(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 53393168
CID 123854739
CID 123854739
[3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid
CID 56844543
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid
CID 154809963
(4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 154809973

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid (CID 121004082) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid is CSc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid?
The InChIKey is WSGHCEXMUAYUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO3S/c1-12(2,15)13(3,4)17-14(16)10-6-8-11(18-5)9-7-10/h6-9,15-16H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid has a molecular weight of 268.19 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid is sourced from PubChem (CID 121004082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).