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CAS 28249-77-6 Thiobencarb molecular structure lightbox
CAS RN: 28249-77-6

Thiobencarb

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260201 1g In stock Inquiry
Batchno.20250817 250mg In stock Inquiry
Batchno.20260514 500mg In stock Inquiry
  • Product code: SSC-129087
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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: 1g
  • 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 28249-77-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

28249-77-6 / S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate

Standard CAS: 28249-77-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
28249-77-6
Multi CAS
No
Molecular Formula
C12H16ClNOS
Molecular Weight
257.780000
Exact Mass
257.064113
SMILES
CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKey
QHTQREMOGMZHJV-UHFFFAOYSA-N

Physical Properties

Melting Point
3.3 °C
Boiling Point
BP: 126-129 °C at 0.008 mm Hg
Density
1.67 at 20 °C
Physical Description
Thiobencarb is a pale yellow to brownish yellow liquid. Non corrosive. Used as an herbicide. Pale yellow to brownish-yellow liquid; mp = 3.3 deg C; [HSDB] Colorless liquid
Appearance
Clear, colorless liquid Pale yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
71.06
TPSA
20.31

LogP / Solubility

WLOGP
4.04
MLOGP
3.56
XLogP3
3.4
Consensus LogP
3.67
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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