![CAS 1254834-11-1 Stannane, [4-(2-ethylhexyl)-2-thienyl]trimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1254834-11-1.gif)
CAS RN: 1254834-11-1
Stannane, [4-(2-ethylhexyl)-2-thienyl]trimethyl-
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1254834-11-1
- Purity/Analytical Methods: >99.0%
1254834-11-1 / [4-(2-ethylhexyl)thiophen-2-yl]-trimethylstannane
Basic Information
CAS
1254834-11-1
Multi CAS
No
Molecular Formula
C15H28SSn
Molecular Weight
359.200000
Exact Mass
360.093375
SMILES
CCCCC(CC)CC1=CSC(=C1)[Sn](C)(C)C
InChI
InChI=1S/C12H19S.3CH3.Sn/c1-3-5-6-11(4-2)9-12-7-8-13-10-12;;;;/h7,10-11H,3-6,9H2,1-2H3;3*1H3;
InChIKey
BHNMJDIFCMAULV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
84.31
TPSA
28.2000
LogP / Solubility
WLOGP
5.05
MLOGP
4.47
XLogP3
5.05
Consensus LogP
4.86
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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