CAS 68494-08-6 4,5-Bis(benzoylthio)-1,3-dithiole-2-thione molecular structure

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CAS RN: 68494-08-6

4,5-Bis(benzoylthio)-1,3-dithiole-2-thione

Product code: SSC-178209

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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: ≥98%
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 68494-08-6
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	≥98%	0 Out of Stock	Shanghai	Inquiry

68494-08-6 / S-(5-benzoylsulfanyl-2-sulfanylidene-1,3-dithiol-4-yl) benzenecarbothioate

Standard CAS: 68494-08-6 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

68494-08-6

Multi CAS

Yes

Molecular Formula

C17H10O2S5

Molecular Weight

406.600000

Exact Mass

405.928435

InChI

InChI=1S/C17H10O2S5/c18-13(11-7-3-1-4-8-11)21-15-16(24-17(20)23-15)22-14(19)12-9-5-2-6-10-12/h1-10H

InChIKey

YQZPSSPUVUGQQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Rotatable bonds

H-bond acceptors

Molar refractivity

106.29

TPSA

34.14

LogP / Solubility

WLOGP

6.4

MLOGP

5.66

XLogP3

6.3

Consensus LogP

6.12

Log S (ESOL)

-6.66

Class (ESOL)

Insoluble

Log S (Ali)

-7.52

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-8.1

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-0.65

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

2.5

4,5-Bis(benzoylthio)-1,3-dithiole-2-thione

Historical Supply Reference

Reference Pack Sizes

68494-08-6 / S-(5-benzoylsulfanyl-2-sulfanylidene-1,3-dithiol-4-yl) benzenecarbothioate

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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