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CAS 1014-99-9 ALPHA,ALPHA’-DITHIOCYANATO-P-XYLENE molecular structure lightbox
CAS RN: 1014-99-9

ALPHA,ALPHA’-DITHIOCYANATO-P-XYLENE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250804 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1014-99-9
  • Purity/Analytical Methods: >99.0%
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1014-99-9 / [4-(thiocyanatomethyl)phenyl]methyl thiocyanate

p-Xylylene Dithiocyanate | DTXSID40403516 | RefChem:169404

Standard CAS: 1014-99-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1014-99-9
Multi CAS
Yes
Molecular Formula
C10H8N2S2
Molecular Weight
220.300000
Exact Mass
220.012891
SMILES
C1=CC(=CC=C1CSC#N)CSC#N
InChI
InChI=1S/C10H8N2S2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-6H2
InChIKey
ZMFLUYPLYCZQDR-UHFFFAOYSA-N
Synonyms
p-Xylylene Dithiocyanate DTXSID40403516 RefChem:169404 DTXCID20354370 654-827-2

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
60.26
TPSA
47.58

LogP / Solubility

WLOGP
3.12
MLOGP
2.74
XLogP3
2.9
Consensus LogP
2.92
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-1.85

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

Safety & Transport

Pictogram(s)
Irritant Acute Toxic
Signal
Warning Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501 P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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