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CAS 150-60-7 Dibenzyl Disulfide molecular structure lightbox
CAS RN: 150-60-7

Dibenzyl Disulfide

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  • Product code: ICTB0417
  • Purity/Analytical Methods: >98.0%(GC)
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150-60-7 / (benzyldisulfanyl)methylbenzene

Standard CAS: 150-60-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
150-60-7
Multi CAS
No
Molecular Formula
C14H14S2
Molecular Weight
246.400000
Exact Mass
246.053693
SMILES
C1=CC=C(C=C1)CSSCC2=CC=CC=C2
InChI
InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey
GVPWHKZIJBODOX-UHFFFAOYSA-N

Physical Properties

Melting Point
71 - 72 °C
Boiling Point
270.00 °C. @ 760.00 mm Hg
Physical Description
Solid; [Merck Index] Faintly beige crystals; Strong, offensive odor; Insoluble at room temperature; Solid pale yellowish leafy crystals or leaflets with "burnt caramellic" odour
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
75.47
TPSA
50.6000

LogP / Solubility

WLOGP
4.77
MLOGP
4.2
XLogP3
3.9
Consensus LogP
4.29
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.84

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
Signal
Warning
GHS Hazard Statements
H317 (28.9%): May cause an allergic skin reaction [Warning Sensitization, Skin] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501

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