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CAS 118-72-9 2,6-DIMETHYLTHIOPHENOL molecular structure lightbox
CAS RN: 118-72-9

2,6-DIMETHYLTHIOPHENOL

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250514 1g In stock Inquiry
Batchno.20260111 25g Out of stock Inquiry
Batchno.20250105 5g In stock Inquiry
  • Product code: SSC-017864
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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: 25g
  • 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 118-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

118-72-9 / 2,6-dimethylbenzenethiol

2,6-Dimethylthiophenol | 2,6-Dimethylbenzenethiol | 2,6-dimethyl thiophenol

Standard CAS: 118-72-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
118-72-9
Multi CAS
Yes
Molecular Formula
C8H10S
Molecular Weight
138.230000
Exact Mass
138.050321
SMILES
CC1=C(C(=CC=C1)C)S
InChI
InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
InChIKey
QCLJODDRBGKIRW-UHFFFAOYSA-N
Synonyms
2,6-Dimethylthiophenol 2,6-Dimethylbenzenethiol 2,6-dimethyl thiophenol BENZENETHIOL, 2,6-DIMETHYL- 2,6-Xylenethiol

Physical Properties

Boiling Point
122.00 °C. @ 50.00 mm Hg

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (> 99.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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