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CAS 745784-00-3 (R)-(+)-1-PHENYLPROPYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 745784-00-3

(R)-(+)-1-PHENYLPROPYL ISOTHIOCYANATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260429 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS745784-00-3
  • Purity/Analytical Methods: >99.0%
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745784-00-3 / [(1R)-1-isothiocyanatopropyl]benzene

Standard CAS: 745784-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
745784-00-3
Multi CAS
No
Molecular Formula
C10H11NS
Molecular Weight
177.270000
Exact Mass
177.061221
InChI
InChI=1S/C10H11NS/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3/t10-/m1/s1
InChIKey
KLNMIWGOGGBFNV-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
54.5
TPSA
12.36

LogP / Solubility

WLOGP
3.24
MLOGP
2.85
XLogP3
4
Consensus LogP
3.36
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-1.5

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
2

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