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CAS 2245335-71-9 1,3,2-Benzoxathiaphosphole, hexahydro-3a-methyl-6-(1-methylethenyl)-2-[(2,3,4,5,6-pentafluorophenyl)thio]-, 2-sulfide, (2R,3aR,6S,7aR)- molecular structure lightbox
CAS RN: 2245335-71-9

1,3,2-Benzoxathiaphosphole, hexahydro-3a-methyl-6-(1-methylethenyl)-2-[(2,3,4,5,6-pentafluorophenyl)thio]-, 2-sulfide, (2R,3aR,6S,7aR)-

  • Product code: SSC-109672
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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: 5g
  • 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 2245335-71-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

2245335-71-9 / (2R,3aR,6S,7aR)-3a-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphole

Standard CAS: 2245335-71-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2245335-71-9
Multi CAS
No
Molecular Formula
C16H16F5OPS3
Molecular Weight
446.500000
Exact Mass
446.002106
SMILES
CC(=C)[C@H]1CC[C@@]2([C@@H](C1)O[P@@](=S)(S2)SC3=C(C(=C(C(=C3F)F)F)F)F)C
InChI
InChI=1S/C16H16F5OPS3/c1-7(2)8-4-5-16(3)9(6-8)22-23(24,26-16)25-15-13(20)11(18)10(17)12(19)14(15)21/h8-9H,1,4-6H2,2-3H3/t8-,9+,16+,23-/m0/s1
InChIKey
YPYCUYPOHPPYAS-WHJDOBIZSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
99.4
TPSA
9.23

LogP / Solubility

WLOGP
6.97
MLOGP
6.16
XLogP3
6.5
Consensus LogP
6.54
Log S (ESOL)
-6.97
Class (ESOL)
Insoluble
Log S (Ali)
-8.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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