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CAS 1001200-61-8 5-METHYL-2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZO[B]THIOPHENE molecular structure lightbox
CAS RN: 1001200-61-8

5-METHYL-2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZO[B]THIOPHENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250210 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1001200-61-8
  • Purity/Analytical Methods: >99.0%
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1001200-61-8 / 4,4,5,5-tetramethyl-2-(5-methyl-1-benzothiophen-2-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-methylbenzo[b]thiophen-2-yl)-1,3,2-dioxaborolane | 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzo[b]thiophene | 4,4,5,5-TETRAMETHYL-2-(5-METHYL-1-BENZOTHIOPHEN-2-YL)-1,3,2-DIOXABOROLANE

Standard CAS: 1001200-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001200-61-8
Multi CAS
No
Molecular Formula
C15H19BO2S
Molecular Weight
274.200000
Exact Mass
274.119881
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(S2)C=CC(=C3)C
InChI
InChI=1S/C15H19BO2S/c1-10-6-7-12-11(8-10)9-13(19-12)16-17-14(2,3)15(4,5)18-16/h6-9H,1-5H3
InChIKey
BHSBBJIPUAUESF-UHFFFAOYSA-N
Synonyms
4,4,5,5-tetramethyl-2-(5-methylbenzo[b]thiophen-2-yl)-1,3,2-dioxaborolane 5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzo[b]thiophene 4,4,5,5-TETRAMETHYL-2-(5-METHYL-1-BENZOTHIOPHEN-2-YL)-1,3,2-DIOXABOROLANE MFCD11110417 G63454

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
82.28
TPSA
18.46

LogP / Solubility

WLOGP
3.51
MLOGP
3.1
XLogP3
3.51
Consensus LogP
3.37
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

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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