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CAS 274-30-6 1,3-BENZODITHIOL molecular structure lightbox
CAS RN: 274-30-6

1,3-BENZODITHIOL

  • Product code: SSC-126620
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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 274-30-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

274-30-6 / 1,3-benzodithiole

Standard CAS: 274-30-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
274-30-6
Multi CAS
No
Molecular Formula
C7H6S2
Molecular Weight
154.300000
Exact Mass
153.991093
SMILES
C1SC2=CC=CC=C2S1
InChI
InChI=1S/C7H6S2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChIKey
HCMLNPZTRYNCMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
43.02
TPSA
50.6000

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.8
Consensus LogP
2.71
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-1.64

Drug-likeness / Medicinal Chemistry

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

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