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CAS 10436-57-4 1-(2-methylphenyl)sulfanylethanone molecular structure lightbox
CAS RN: 10436-57-4

1-(2-methylphenyl)sulfanylethanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260503 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10436-57-4
  • Purity/Analytical Methods: >99.0%
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10436-57-4 / S-(2-methylphenyl) ethanethioate

S-(2-methylphenyl) ethanethioate | S-(o-Tolyl) ethanethioate | 1-(2-METHYLPHENYL)SULFANYLETHANONE

Standard CAS: 10436-57-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10436-57-4
Multi CAS
Yes
Molecular Formula
C9H10OS
Molecular Weight
166.240000
Exact Mass
166.045236
SMILES
CC1=CC=CC=C1SC(=O)C
InChI
InChI=1S/C9H10OS/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3
InChIKey
NGPKWOGMRQWAKJ-UHFFFAOYSA-N
Synonyms
S-(2-methylphenyl) ethanethioate S-(o-Tolyl) ethanethioate 1-(2-METHYLPHENYL)SULFANYLETHANONE S-Acetylthiokresol NSC96296

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.72
TPSA
17.07

LogP / Solubility

WLOGP
2.63
MLOGP
2.31
XLogP3
2.6
Consensus LogP
2.51
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-1.86

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

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