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CAS 592-65-4 Isobutyl Sulfide molecular structure lightbox
CAS RN: 592-65-4

Isobutyl Sulfide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250124 5ml / 25ml / 100ml Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTI0098
  • Purity/Analytical Methods: >98.0%(GC)
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592-65-4 / 2-methyl-1-(2-methylpropylsulfanyl)propane

Standard CAS: 592-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
592-65-4
Multi CAS
No
Molecular Formula
C8H18S
Molecular Weight
146.300000
Exact Mass
146.112922
InChI
InChI=1S/C8H18S/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
CMWSRWTXVQLHNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
47
TPSA
25.3000

LogP / Solubility

WLOGP
3.03
MLOGP
2.66
XLogP3
3.5
Consensus LogP
3.06
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.61
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)
-1.46

Drug-likeness / Medicinal Chemistry

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

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