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CAS 1443531-59-6 (2,2-diethoxyethyl)(2-methoxy-4-methylphenyl)sulfane molecular structure lightbox
CAS RN: 1443531-59-6

(2,2-diethoxyethyl)(2-methoxy-4-methylphenyl)sulfane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260307 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1443531-59-6
  • Purity/Analytical Methods: >99.0%
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1443531-59-6 / 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-methylbenzene

Standard CAS: 1443531-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1443531-59-6
Multi CAS
No
Molecular Formula
C14H22O3S
Molecular Weight
270.390000
Exact Mass
270.128966
SMILES
CCOC(CSC1=C(C=C(C=C1)C)OC)OCC
InChI
InChI=1S/C14H22O3S/c1-5-16-14(17-6-2)10-18-13-8-7-11(3)9-12(13)15-4/h7-9,14H,5-6,10H2,1-4H3
InChIKey
SPVHAGRWFNXBCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
75.5
TPSA
27.69

LogP / Solubility

WLOGP
3.49
MLOGP
3.08
XLogP3
3.4
Consensus LogP
3.32
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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)
-1.89

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
1.5

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