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CAS 950223-94-6 1-(3-broMothiophen-2-yl)dodecan-1-one molecular structure lightbox
CAS RN: 950223-94-6

1-(3-broMothiophen-2-yl)dodecan-1-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250410 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS950223-94-6
  • Purity/Analytical Methods: >99.0%
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950223-94-6 / 1-(3-bromothiophen-2-yl)dodecan-1-one

Standard CAS: 950223-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
950223-94-6
Multi CAS
No
Molecular Formula
C16H25BROS
Molecular Weight
345.300000
Exact Mass
344.080950
InChI
InChI=1S/C16H25BrOS/c1-2-3-4-5-6-7-8-9-10-11-15(18)16-14(17)12-13-19-16/h12-13H,2-11H2,1H3
InChIKey
FTRJWVKWSBCKSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
88.19
TPSA
17.07

LogP / Solubility

WLOGP
6.61
MLOGP
5.84
XLogP3
7.5
Consensus LogP
6.65
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.13

Drug-likeness / Medicinal Chemistry

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

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