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CAS 75272-81-0 1-ISOTHIOCYANATO-8-(METHYLSULFINYL)-OCTANE molecular structure lightbox
CAS RN: 75272-81-0

1-ISOTHIOCYANATO-8-(METHYLSULFINYL)-OCTANE

Product Availability

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5 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260311 100mg In stock Inquiry
Batchno.20251022 25mg In stock Inquiry
Batchno.20260616 50mg Out of stock Inquiry
Batchno.20250723 5mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS75272-81-0
  • Purity/Analytical Methods: >99.0%
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75272-81-0 / 1-isothiocyanato-8-methylsulfinyloctane

Standard CAS: 75272-81-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75272-81-0
Multi CAS
Yes
Molecular Formula
C10H19NOS2
Molecular Weight
233.400000
Exact Mass
233.090807
InChI
InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
InChIKey
BCRXKWOQVFKZAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
66.53
TPSA
29.43

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
3.2
Consensus LogP
2.83
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly 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)
-2.15

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
2

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