[email protected]
CAS 104515-79-9 Tetrakis(ethylthio)tetrathiafulvalene molecular structure lightbox
CAS RN: 104515-79-9

Tetrakis(ethylthio)tetrathiafulvalene

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250402 10mg Out of stock Inquiry
  • Product code: ICTT1571
GET A QUOTE

104515-79-9 / 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole

Tetrakis(ethylthio)tetrathiafulvalene | 2,3,6,7-TETRAKIS(ETHYLTHIO)TETRATHIAFULVALENE | 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole

Standard CAS: 104515-79-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104515-79-9
Multi CAS
Yes
Molecular Formula
C14H20S8
Molecular Weight
444.800000
Exact Mass
443.933070
SMILES
CCSC1=C(SC(=C2SC(=C(S2)SCC)SCC)S1)SCC
InChI
InChI=1S/C14H20S8/c1-5-15-9-10(16-6-2)20-13(19-9)14-21-11(17-7-3)12(22-14)18-8-4/h5-8H2,1-4H3
InChIKey
LLDJYFLUQDMPQI-UHFFFAOYSA-N
Synonyms
Tetrakis(ethylthio)tetrathiafulvalene 2,3,6,7-TETRAKIS(ETHYLTHIO)TETRATHIAFULVALENE 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(ethylsulfanyl)-1,3-dithiole MFCD00137866 C14H20S8

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.57
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
123.97
TPSA
202.0000

LogP / Solubility

WLOGP
8.34
MLOGP
7.37
XLogP3
6.9
Consensus LogP
7.54
Log S (ESOL)
-7.32
Class (ESOL)
Insoluble
Log S (Ali)
-9.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.43
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)
0.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us