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CAS 15570-12-4 3-Methoxybenzenethiol molecular structure lightbox
CAS RN: 15570-12-4

3-Methoxybenzenethiol

  • Product code: SSC-064940
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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: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 15570-12-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

15570-12-4 / 3-methoxybenzenethiol

Standard CAS: 15570-12-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15570-12-4
Multi CAS
No
Molecular Formula
C7H8OS
Molecular Weight
140.200000
Exact Mass
140.029586
SMILES
COC1=CC(=CC=C1)S
InChI
InChI=1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3
InChIKey
QMVAZEHZOPDGHA-UHFFFAOYSA-N

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
40.25
TPSA
9.23

LogP / Solubility

WLOGP
1.98
MLOGP
1.74
XLogP3
2.5
Consensus LogP
2.07
Log S (ESOL)
-2.39
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)
-2.17

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H300 (27%): Fatal if swallowed [Danger Acute toxicity, oral] H302 (70.8%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (67.9%): Harmful in contact with skin [Warning 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
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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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