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CAS 10359-09-8 2-(4-Chlorophenyl)-1,3-dithiane molecular structure lightbox
CAS RN: 10359-09-8

2-(4-Chlorophenyl)-1,3-dithiane

  • Product code: SSC-005159
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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 10359-09-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

10359-09-8 / 2-(4-chlorophenyl)-1,3-dithiane

2-(4-chlorophenyl)-1,3-dithiane | m-DITHIANE, 2-(p-CHLOROPHENYL)- | DTXSID80145923

Standard CAS: 10359-09-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10359-09-8
Multi CAS
No
Molecular Formula
C10H11ClS2
Molecular Weight
230.800000
Exact Mass
229.999070
SMILES
C1CSC(SC1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H11ClS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10H,1,6-7H2
InChIKey
DMMIKGLVFJCJDY-UHFFFAOYSA-N
Synonyms
2-(4-chlorophenyl)-1,3-dithiane m-DITHIANE, 2-(p-CHLOROPHENYL)- DTXSID80145923 RefChem:1061192 DTXCID8068414

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
63.73
TPSA
50.6000

LogP / Solubility

WLOGP
4.21
MLOGP
3.71
XLogP3
3.9
Consensus LogP
3.94
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.14

Drug-likeness / Medicinal Chemistry

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

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