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CAS 13679-61-3 S-Methyl 2-Furancarbothioate molecular structure lightbox
CAS RN: 13679-61-3

S-Methyl 2-Furancarbothioate

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251030 5g / 25g / 100g / 500g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: ICTM1820
  • Purity/Analytical Methods: >98.0%(GC)
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13679-61-3 / S-methyl furan-2-carbothioate

Standard CAS: 13679-61-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13679-61-3
Multi CAS
No
Molecular Formula
C6H6O2S
Molecular Weight
142.180000
Exact Mass
142.008851
SMILES
CSC(=O)C1=CC=CO1
InChI
InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3
InChIKey
ISKUAGFDTRLBHG-UHFFFAOYSA-N

Physical Properties

Boiling Point
63.00 °C. @ 2.00 mm Hg
Density
1.230-1.241
Physical Description
Clear liquid; fried,cooked onion aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
36.55
TPSA
30.21

LogP / Solubility

WLOGP
1.78
MLOGP
1.56
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-2.32

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (89.7%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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