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CAS 104-96-1 4-(Methylmercapto)aniline molecular structure lightbox
CAS RN: 104-96-1

4-(Methylmercapto)aniline

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260219 100g In stock Shanghai Inquiry
Batchno.20260402 25g In stock Shanghai, Shandong Inquiry
Batchno.20260512 500g Out of stock 8-10 business days Inquiry
Batchno.20251031 5g In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS104-96-1
  • Purity/Analytical Methods: >99.0%
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104-96-1 / 4-methylsulfanylaniline

4-(Methylthio)aniline | p-(Methylthio)aniline | Benzenamine, 4-(methylthio)-

Standard CAS: 104-96-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104-96-1
Multi CAS
Yes
Molecular Formula
C7H9NS
Molecular Weight
139.220000
Exact Mass
139.045570
SMILES
CSC1=CC=C(C=C1)N
InChI
InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChIKey
YKFROQCFVXOUPW-UHFFFAOYSA-N
Synonyms
4-(Methylthio)aniline p-(Methylthio)aniline Benzenamine, 4-(methylthio)- 4-(Methylthio)benzenamine Thioanisidine

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.64
TPSA
26.02

LogP / Solubility

WLOGP
1.99
MLOGP
1.74
XLogP3
1.8
Consensus LogP
1.84
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (13%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (87%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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