[email protected]
CAS 15863-56-6 1-isothiocyanato-4-(methylsulfonyl)benzene molecular structure lightbox
CAS RN: 15863-56-6

1-isothiocyanato-4-(methylsulfonyl)benzene

  • Product code: SSC-066919
GET A QUOTE
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: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 15863-56-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

15863-56-6 / 1-isothiocyanato-4-methylsulfonylbenzene

Standard CAS: 15863-56-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15863-56-6
Multi CAS
No
Molecular Formula
C8H7NO2S2
Molecular Weight
213.300000
Exact Mass
212.991821
SMILES
CS(=O)(=O)C1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C8H7NO2S2/c1-13(10,11)8-4-2-7(3-5-8)9-6-12/h2-5H,1H3
InChIKey
VSEGGIPVCHEXNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
54.24
TPSA
46.5

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
2.6
Consensus LogP
2.01
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately 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)
-2.73

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)
Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us