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CAS 6954-27-4 4,4′-Biphenyldithiol molecular structure lightbox
CAS RN: 6954-27-4

4,4′-Biphenyldithiol

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250713 1g In stock Inquiry
Batchno.20251008 250mg Out of stock Inquiry
  • Product code: ICTB2285
  • Purity/Analytical Methods: >98.0%(HPLC)
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6954-27-4 / 4-(4-sulfanylphenyl)benzenethiol

Standard CAS: 6954-27-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6954-27-4
Multi CAS
Yes
Molecular Formula
C12H10S2
Molecular Weight
218.300000
Exact Mass
218.022393
InChI
InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
InChIKey
VRPKUXAKHIINGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.38
TPSA
2.0000

LogP / Solubility

WLOGP
3.93
MLOGP
3.46
XLogP3
4.6
Consensus LogP
4
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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)
-1.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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