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CAS 13735-16-5 7-bromothiochroman-4-one molecular structure lightbox
CAS RN: 13735-16-5

7-bromothiochroman-4-one

Product Availability

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260611 100mg / 500mg / 1g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250121 100mg In stock Shanghai Inquiry
Batchno.20250910 1g In stock Shanghai Inquiry
Batchno.20250517 250mg In stock Shanghai Inquiry
  • Product code: SSC-046878
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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 13735-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

13735-16-5 / 7-bromo-2,3-dihydrothiochromen-4-one

Standard CAS: 13735-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13735-16-5
Multi CAS
No
Molecular Formula
C9H7BrOS
Molecular Weight
243.120000
Exact Mass
241.940100
SMILES
C1CSC2=C(C1=O)C=CC(=C2)Br
InChI
InChI=1S/C9H7BrOS/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2
InChIKey
JVHFFCUGCPOSIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
53.81
TPSA
17.07

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
2.6
Consensus LogP
2.83
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-1.98

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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