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CAS 1097779-72-0 6,8-DIFLUORO-3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-ONE molecular structure lightbox
CAS RN: 1097779-72-0

6,8-DIFLUORO-3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-ONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250224 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1097779-72-0
  • Purity/Analytical Methods: >99.0%
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1097779-72-0 / 6,8-difluoro-2,3-dihydrothiochromen-4-one

6,8-Difluorothiochroman-4-one | 6,8-DIFLUORO-3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-ONE | 4H-1-Benzothiopyran-4-one, 6,8-difluoro-2,3-dihydro-

Standard CAS: 1097779-72-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1097779-72-0
Multi CAS
Yes
Molecular Formula
C9H6F2OS
Molecular Weight
200.210000
Exact Mass
200.010742
SMILES
C1CSC2=C(C1=O)C=C(C=C2F)F
InChI
InChI=1S/C9H6F2OS/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2H2
InChIKey
PZYVMGWKGUNBNK-UHFFFAOYSA-N
Synonyms
6,8-Difluorothiochroman-4-one 6,8-DIFLUORO-3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-ONE 4H-1-Benzothiopyran-4-one, 6,8-difluoro-2,3-dihydro- MFCD11642634 6,8-difluoro-2,3-dihydrothiochromen-4-one

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
46.03
TPSA
17.07

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.1
Consensus LogP
2.36
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-2.06

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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