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CAS 2373-38-8 sodium 1,4-bis(1,3-dimethylbutyl) sulphonatosuccinate molecular structure lightbox
CAS RN: 2373-38-8

sodium 1,4-bis(1,3-dimethylbutyl) sulphonatosuccinate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250630 25g In stock Shanghai Inquiry
  • Product code: starshine_CAS2373-38-8
  • Purity/Analytical Methods: >99.0%
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2373-38-8 / 1-ethoxy-2-isothiocyanatobenzene

Standard CAS: 2373-38-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2373-38-8
Multi CAS
No
Molecular Formula
C9H9NOS
Molecular Weight
179.240000
Exact Mass
179.040485
SMILES
CCOC1=CC=CC=C1N=C=S
InChI
InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3
InChIKey
MAHMRCJOZYLGOW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.3
TPSA
21.59

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
3.7
Consensus LogP
3
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

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

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