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CAS 124414-36-4 1,1-Binaphthalene-2,2-dithiol, (1S)- molecular structure lightbox
CAS RN: 124414-36-4

1,1-Binaphthalene-2,2-dithiol, (1S)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260610 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS124414-36-4
  • Purity/Analytical Methods: >99.0%
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124414-36-4 / 1-(2-sulfanylnaphthalen-1-yl)naphthalene-2-thiol

Standard CAS: 124414-36-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124414-36-4
Multi CAS
No
Molecular Formula
C20H14S2
Molecular Weight
318.500000
Exact Mass
318.053693
SMILES
C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)S)S
InChI
InChI=1S/C20H14S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
InChIKey
PQTIXYILPGIIHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
20
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
101.39
TPSA
2.0000

LogP / Solubility

WLOGP
6.24
MLOGP
5.5
XLogP3
6.3
Consensus LogP
6.01
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-6.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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