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CAS 1890079-79-4 oxetan-3-ylmethanethiol molecular structure lightbox
CAS RN: 1890079-79-4

oxetan-3-ylmethanethiol

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1890079-79-4 / oxetan-3-ylmethanethiol

(OXETAN-3-YL)METHANETHIOL | RefChem:406779 | 889-960-7

Standard CAS: 1890079-79-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1890079-79-4
Multi CAS
No
Molecular Formula
C4H8OS
Molecular Weight
104.170000
Exact Mass
104.029586
SMILES
C1C(CO1)CS
InChI
InChI=1S/C4H8OS/c6-3-4-1-5-2-4/h4,6H,1-3H2
InChIKey
RDGWMUOKWPCMHV-UHFFFAOYSA-N
Synonyms
(OXETAN-3-YL)METHANETHIOL RefChem:406779 889-960-7 oxetan-3-ylmethanethiol MFCD32759983

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
28.16
TPSA
9.23

LogP / Solubility

WLOGP
0.56
MLOGP
0.48
XLogP3
0.4
Consensus LogP
0.48
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very 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)
-2.96

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)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

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