![CAS 100538-31-6 1,2-bis[4-(formyl)phenyl]disulfane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/100538-31-6(2).gif)
CAS RN: 100538-31-6
1,2-bis[4-(formyl)phenyl]disulfane
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS100538-31-6
- Purity/Analytical Methods: >99.0%
100538-31-6 / 4-[(4-formylphenyl)disulfanyl]benzaldehyde
4,4'-Disulfanediyldibenzaldehyde | 4-[(4-formylphenyl)disulfanyl]benzaldehyde | SCHEMBL224829
Basic Information
CAS
100538-31-6
Multi CAS
No
Molecular Formula
C14H10O2S2
Molecular Weight
274.400000
Exact Mass
274.012222
SMILES
C1=CC(=CC=C1C=O)SSC2=CC=C(C=C2)C=O
InChI
InChI=1S/C14H10O2S2/c15-9-11-1-5-13(6-2-11)17-18-14-7-3-12(10-16)4-8-14/h1-10H
InChIKey
GSPKFDVCAFADTI-UHFFFAOYSA-N
Synonyms
4,4'-Disulfanediyldibenzaldehyde
4-[(4-formylphenyl)disulfanyl]benzaldehyde
SCHEMBL224829
MFCD34473557
BS-47811
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
75.37
TPSA
34.14
LogP / Solubility
WLOGP
4.11
MLOGP
3.63
XLogP3
3
Consensus LogP
3.58
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
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)
-1.47
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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