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CAS 135-58-0 mesulfen molecular structure lightbox
CAS RN: 135-58-0

mesulfen

  • Product code: SSC-042854
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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 135-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

135-58-0 / 2,7-dimethylthianthrene

Standard CAS: 135-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135-58-0
Multi CAS
No
Molecular Formula
C14H12S2
Molecular Weight
244.400000
Exact Mass
244.038043
SMILES
CC1=CC2=C(C=C1)SC3=C(S2)C=CC(=C3)C
InChI
InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3
InChIKey
AHXDSVSZEZHDLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
70.6
TPSA
50.6000

LogP / Solubility

WLOGP
4.92
MLOGP
4.33
XLogP3
4.9
Consensus LogP
4.72
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
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)
-0.72

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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