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CAS 2130753-07-8 6-(tert-Butylthio)benzo[c][1,2]oxaborol-1(3H)-ol molecular structure lightbox
CAS RN: 2130753-07-8

6-(tert-Butylthio)benzo[c][1,2]oxaborol-1(3H)-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2130753-07-8
  • Purity/Analytical Methods: >99.0%
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2130753-07-8 / 6-tert-butylsulfanyl-1-hydroxy-3H-2,1-benzoxaborole

Standard CAS: 2130753-07-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2130753-07-8
Multi CAS
No
Molecular Formula
C11H15BO2S
Molecular Weight
222.120000
Exact Mass
222.088581
SMILES
B1(C2=C(CO1)C=CC(=C2)SC(C)(C)C)O
InChI
InChI=1S/C11H15BO2S/c1-11(2,3)15-9-5-4-8-7-14-12(13)10(8)6-9/h4-6,13H,7H2,1-3H3
InChIKey
QGSCAYUNVNVZJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.45
TPSA
29.46

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.79
Consensus LogP
1.72
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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