[email protected]
CAS 100-68-5 Thioanisole molecular structure lightbox
CAS RN: 100-68-5

Thioanisole

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251203 25g / 100g / 500g / 2.5kg / 10kg Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei 5-7 business days Inquiry
  • Product code: ICTT0191
  • Purity/Analytical Methods: >99.0%(GC)
GET A QUOTE

100-68-5 / methylsulfanylbenzene

Thioanisole | 100-68-5 | Methyl phenyl sulfide

Standard CAS: 100-68-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
100-68-5
Multi CAS
Yes
Molecular Formula
C7H8S
Molecular Weight
124.210000
Exact Mass
124.034671
SMILES
CSC1=CC=CC=C1
InChI
InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
HNKJADCVZUBCPG-UHFFFAOYSA-N
Synonyms
Thioanisole 100-68-5 Methyl phenyl sulfide Benzene, (methylthio)- Thioanisol

Physical Properties

Melting Point
-15 °C
Boiling Point
188.00 to 193.00 °C. @ 760.00 mm Hg
Density
0.958-0.968
Physical Description
Colorless liquid with a stench; Liquid colourless or slightly yellow liquid with unpleasant odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
38.22
TPSA
25.3000

LogP / Solubility

WLOGP
2.41
MLOGP
2.11
XLogP3
2.7
Consensus LogP
2.41
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard Flammable
Signal
Warning
GHS Hazard Statements
H302 (98.8%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (89.5%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (66.1%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (89.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (22.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501

Customers Also Viewed

Get In Touch

Contact Us