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CAS 1226913-81-0 benzyl 4-mercapto-2-methylbutan-2-ylcarbamate molecular structure lightbox
CAS RN: 1226913-81-0

benzyl 4-mercapto-2-methylbutan-2-ylcarbamate

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Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250813 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINB927166
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1226913-81-0 / benzyl N-(2-methyl-4-sulfanylbutan-2-yl)carbamate

Standard CAS: 1226913-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226913-81-0
Multi CAS
No
Molecular Formula
C13H19NO2S
Molecular Weight
253.360000
Exact Mass
253.113650
SMILES
CC(C)(CCS)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H19NO2S/c1-13(2,8-9-17)14-12(15)16-10-11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3,(H,14,15)
InChIKey
OMIYHIUYKXIOPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.31
TPSA
38.33

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
2.7
Consensus LogP
2.79
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

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

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