[email protected]
CAS 21564-17-0 Thiocyanic acid (2-benzothiazolylthio)methyl ester molecular structure lightbox
CAS RN: 21564-17-0

Thiocyanic acid (2-benzothiazolylthio)methyl ester

Product Availability

Choose a grade to view its available package options.

6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250507 25mg In stock Shanghai, Shandong Inquiry
Batchno.20250630 5mg In stock Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251224 100mg In stock Inquiry
Batchno.20250623 25mg In stock Inquiry
Batchno.20250914 500mg In stock Inquiry
Batchno.20251207 5mg In stock Inquiry
  • Product code: LINT819804
GET A QUOTE

21564-17-0 / 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate

Standard CAS: 21564-17-0 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
21564-17-0
Multi CAS
No
Molecular Formula
C9H6N2S3
Molecular Weight
238.400000
Exact Mass
237.969312
SMILES
C1=CC=C2C(=C1)N=C(S2)SCSC#N
InChI
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
InChIKey
TUBQDCKAWGHZPF-UHFFFAOYSA-N

Physical Properties

Boiling Point
191 °C (decomposes) >120 °C
Density
1.05 at 25 °C (c = 0.30) Relative density (water = 1): 1.4
Physical Description
Reddish liquid with pungent odor; [ICSC] REDDISH VISCOUS LIQUID WITH PUNGENT ODOUR.
Appearance
Oil Vivid orange liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
63.55
TPSA
36.68

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.1
Consensus LogP
3.27
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65

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

Customers Also Viewed

Get In Touch

Contact Us