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CAS 58175-08-9 Benzothiazole, 2-[(2-methylpropyl)thio]- (9CI) molecular structure lightbox
CAS RN: 58175-08-9

Benzothiazole, 2-[(2-methylpropyl)thio]- (9CI)

  • Product code: SSC-166408
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 58175-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

58175-08-9 / 2-(2-methylpropylsulfanyl)-1,3-benzothiazole

Standard CAS: 58175-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58175-08-9
Multi CAS
No
Molecular Formula
C11H13NS2
Molecular Weight
223.400000
Exact Mass
223.048942
InChI
InChI=1S/C11H13NS2/c1-8(2)7-13-11-12-9-5-3-4-6-10(9)14-11/h3-6,8H,7H2,1-2H3
InChIKey
GCFXMHPBVFMXLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
65.18
TPSA
12.89

LogP / Solubility

WLOGP
4.04
MLOGP
3.56
XLogP3
3.7
Consensus LogP
3.77
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21

Drug-likeness / Medicinal Chemistry

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

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