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CAS 13012-59-4 3-CHLOROPROPYLMETHYLSULFANE molecular structure lightbox
CAS RN: 13012-59-4

3-CHLOROPROPYLMETHYLSULFANE

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Batchno.20260101 1g Out of stock 5-7 business days Inquiry
  • Product code: LINC926724
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13012-59-4 / 1-chloro-3-methylsulfanylpropane

Standard CAS: 13012-59-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13012-59-4
Multi CAS
No
Molecular Formula
C4H9ClS
Molecular Weight
124.630000
Exact Mass
124.011349
SMILES
CSCCCCl
InChI
InChI=1S/C4H9ClS/c1-6-4-2-3-5/h2-4H2,1H3
InChIKey
RAVGOEYQXCTKGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
33.72
TPSA
25.3000

LogP / Solubility

WLOGP
1.98
MLOGP
1.73
XLogP3
1.8
Consensus LogP
1.84
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.08

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
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403, P405, and P501

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