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CAS 16630-52-7 3-(Methylthio)butyraldehyde molecular structure lightbox
CAS RN: 16630-52-7

3-(Methylthio)butyraldehyde

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260219 2g / 10g / 50g / 250g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: SSC-072595
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 16630-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

16630-52-7 / 3-methylsulfanylbutanal

Standard CAS: 16630-52-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16630-52-7
Multi CAS
No
Molecular Formula
C5H10OS
Molecular Weight
118.200000
Exact Mass
118.045236
SMILES
CC(CC=O)SC
InChI
InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
InChIKey
NCBDFIPMWRKPDU-UHFFFAOYSA-N

Physical Properties

Boiling Point
63.00 to 65.00 °C. @ 10.00 mm Hg
Density
0.994-1.003
Physical Description
colourless to pale yellow liquid with green, musky, buchu odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
33.66
TPSA
17.07

LogP / Solubility

WLOGP
1.33
MLOGP
1.16
XLogP3
0.7
Consensus LogP
1.06
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-2.5

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
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (87.5%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (90.4%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (87.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501

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