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CAS 1908-87-8 3-methylthiazolidine-2-thione molecular structure lightbox
CAS RN: 1908-87-8

3-methylthiazolidine-2-thione

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  • Product code: starshine_CAS1908-87-8
  • Purity/Analytical Methods: >99.0%
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1908-87-8 / 3-methyl-1,3-thiazolidine-2-thione

Standard CAS: 1908-87-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1908-87-8
Multi CAS
No
Molecular Formula
C4H7NS2
Molecular Weight
133.200000
Exact Mass
133.001992
SMILES
CN1CCSC1=S
InChI
InChI=1S/C4H7NS2/c1-5-2-3-7-4(5)6/h2-3H2,1H3
InChIKey
RGTLAJIDOSPEDH-UHFFFAOYSA-N

Physical Properties

Physical Description
Pellets or Large Crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.75
H-bond acceptors
2
Molar refractivity
37.69
TPSA
3.24

LogP / Solubility

WLOGP
0.95
MLOGP
0.83
XLogP3
1
Consensus LogP
0.93
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
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)
-2.86

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302+H312 (80%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal] H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (80%): Harmful in contact with skin [Warning Acute toxicity, dermal] H317 (20%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (20%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501

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