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CAS 1200-13-1 (4-METHYLPHENYLTHIO)ACETONE molecular structure lightbox
CAS RN: 1200-13-1

(4-METHYLPHENYLTHIO)ACETONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250412 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1200-13-1
  • Purity/Analytical Methods: >99.0%
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1200-13-1 / 1-(4-methylphenyl)sulfanylpropan-2-one

(4-Methylphenylthio)acetone | 1-[(4-Methylphenyl)thio]acetone | 1-(p-Tolylthio)propan-2-one

Standard CAS: 1200-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1200-13-1
Multi CAS
No
Molecular Formula
C10H12OS
Molecular Weight
180.270000
Exact Mass
180.060886
SMILES
CC1=CC=C(C=C1)SCC(=O)C
InChI
InChI=1S/C10H12OS/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3-6H,7H2,1-2H3
InChIKey
CYDGCRNQPJVYSN-UHFFFAOYSA-N
Synonyms
(4-Methylphenylthio)acetone 1-[(4-Methylphenyl)thio]acetone 1-(p-Tolylthio)propan-2-one 1-[(4-methylphenyl)sulfanyl]propan-2-one MFCD00052713

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
52.58
TPSA
17.07

LogP / Solubility

WLOGP
2.68
MLOGP
2.35
XLogP3
2.5
Consensus LogP
2.51
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.41
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)
-1.92

Drug-likeness / Medicinal Chemistry

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

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