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CAS 1097803-59-2 8-BROMOTHIOCHROMAN-4-ONE molecular structure lightbox
CAS RN: 1097803-59-2

8-BROMOTHIOCHROMAN-4-ONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250401 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-011097
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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 1097803-59-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1097803-59-2 / 8-bromo-2,3-dihydrothiochromen-4-one

8-bromothiochroman-4-one | MFCD11642525 | 8-bromo-2,3-dihydrothiochromen-4-one

Standard CAS: 1097803-59-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097803-59-2
Multi CAS
No
Molecular Formula
C9H7BrOS
Molecular Weight
243.120000
Exact Mass
241.940100
SMILES
C1CSC2=C(C1=O)C=CC=C2Br
InChI
InChI=1S/C9H7BrOS/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5H2
InChIKey
SENLCBPDEOSXHY-UHFFFAOYSA-N
Synonyms
8-bromothiochroman-4-one MFCD11642525 8-bromo-2,3-dihydrothiochromen-4-one SCHEMBL7502 XTB80359

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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