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CAS 404-38-6 Bis(4-fluorophenyl)sulfane molecular structure lightbox
CAS RN: 404-38-6

Bis(4-fluorophenyl)sulfane

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Batchno.20250607 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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404-38-6 / 1-fluoro-4-(4-fluorophenyl)sulfanylbenzene

bis(4-fluorophenyl)sulfane | 4,4'-difluorodiphenyl sulfide | Bis(4-fluorophenyl) sulfide

Standard CAS: 404-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
404-38-6
Multi CAS
No
Molecular Formula
C12F2H8S
Molecular Weight
222.260000
Exact Mass
222.031478
SMILES
C1=CC(=CC=C1F)SC2=CC=C(C=C2)F
InChI
InChI=1S/C12H8F2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H
InChIKey
LNFVXUBCXWEIMW-UHFFFAOYSA-N
Synonyms
bis(4-fluorophenyl)sulfane 4,4'-difluorodiphenyl sulfide Bis(4-fluorophenyl) sulfide Benzene, 1,1'-thiobis[4-fluoro- p,p'-Difluordiphenylsulfid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
56.92
TPSA
25.3000

LogP / Solubility

WLOGP
4.12
MLOGP
3.62
XLogP3
4.3
Consensus LogP
4.01
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
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)
-1.15

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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