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CAS 4001-61-0 2,5-Dimethylbenzenethiol molecular structure lightbox
CAS RN: 4001-61-0

2,5-Dimethylbenzenethiol

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260320 100g In stock Inquiry
Batchno.20260106 25g In stock Inquiry
Batchno.20260118 5g In stock Inquiry
  • Product code: SSC-147884
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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: 5g
  • Available purity: ≥97%
  • 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 4001-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

4001-61-0 / 2,5-dimethylbenzenethiol

Standard CAS: 4001-61-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4001-61-0
Multi CAS
Yes
Molecular Formula
C8H10S
Molecular Weight
138.230000
Exact Mass
138.050321
InChI
InChI=1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
InChIKey
NHAUBUMQRJWWAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.17
TPSA
1.0000

LogP / Solubility

WLOGP
2.59
MLOGP
2.27
XLogP3
2.8
Consensus LogP
2.55
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
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)
-1.72

Drug-likeness / Medicinal Chemistry

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

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