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CAS 101979-45-7 (S)-1-(4-isopropyl-2-thioxothiazolidin-3-yl)ethanone molecular structure lightbox
CAS RN: 101979-45-7

(S)-1-(4-isopropyl-2-thioxothiazolidin-3-yl)ethanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251221 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS101979-45-7
  • Purity/Analytical Methods: >99.0%
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101979-45-7 / 1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone

1-[4-(1-Methylethyl)-2-thioxo-3-thiazolidinyl]ethanone | 1-(4-(1-Methylethyl)-2-thioxo-3-thiazolidinyl)ethanone | RefChem:224680

Standard CAS: 101979-45-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101979-45-7
Multi CAS
Yes
Molecular Formula
C8H13NOS2
Molecular Weight
203.300000
Exact Mass
203.043856
SMILES
CC(C)[C@H]1CSC(=S)N1C(=O)C
InChI
InChI=1S/C8H13NOS2/c1-5(2)7-4-12-8(11)9(7)6(3)10/h5,7H,4H2,1-3H3/t7-/m1/s1
InChIKey
CYDMQPSVCPSMSG-SSDOTTSWSA-N
Synonyms
1-[4-(1-Methylethyl)-2-thioxo-3-thiazolidinyl]ethanone 1-(4-(1-Methylethyl)-2-thioxo-3-thiazolidinyl)ethanone RefChem:224680 C8H13NOS2 1-[(4R)-4-isopropyl-2-thioxo-thiazolidin-3-yl]ethanone

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.2
TPSA
20.31

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
2.2
Consensus LogP
1.92
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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