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CAS 49591-20-0 N-TERT-BUTYLBENZENESULFINIMIDOYL CHLORIDE molecular structure lightbox
CAS RN: 49591-20-0

N-TERT-BUTYLBENZENESULFINIMIDOYL CHLORIDE

  • Product code: SSC-155795
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: 85%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 49591-20-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 85% 0 Out of Stock Shenzhen Inquiry

49591-20-0 / tert-butylimino-chloro-phenyl-lambda4-sulfane

Standard CAS: 49591-20-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
49591-20-0
Multi CAS
No
Molecular Formula
C10H14CLNS
Molecular Weight
215.740000
Exact Mass
215.053548
InChI
InChI=1S/C10H14ClNS/c1-10(2,3)12-13(11)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey
RZJYQVFWNHEPTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
60.11
TPSA
12.36

LogP / Solubility

WLOGP
3.8
MLOGP
3.35
XLogP3
4.8
Consensus LogP
3.98
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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