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CAS 1206967-39-6 (1S)-1-[4-(METHYLSULFANYL)PHENYL]ETHAN-1-AMINE molecular structure lightbox
CAS RN: 1206967-39-6

(1S)-1-[4-(METHYLSULFANYL)PHENYL]ETHAN-1-AMINE

  • Product code: SSC-021788
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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: 1g
  • Available purity: ≥95%
  • 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 1206967-39-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1206967-39-6 / (1S)-1-(4-methylsulfanylphenyl)ethanamine

1-[4-(methylsulfanyl)phenyl]ethan-1-amine | 1-[4-(Methylthio)phenyl]ethanamine | 1-(4-methylsulfanylphenyl)ethanamine

Standard CAS: 1206967-39-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1206967-39-6
Multi CAS
Yes
Molecular Formula
C9H13NS
Molecular Weight
167.270000
Exact Mass
167.076871
SMILES
C[C@@H](C1=CC=C(C=C1)SC)N
InChI
InChI=1S/C9H13NS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m0/s1
InChIKey
YOYGMCGRAMSGSR-ZETCQYMHSA-N
Synonyms
1-[4-(methylsulfanyl)phenyl]ethan-1-amine 1-[4-(Methylthio)phenyl]ethanamine 1-(4-methylsulfanylphenyl)ethanamine 1-(4-(Methylthio)phenyl)ethan-1-amine MFCD05215244

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.83
TPSA
26.02

LogP / Solubility

WLOGP
2.43
MLOGP
2.13
XLogP3
1.7
Consensus LogP
2.09
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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