Trimethylsulfoxonium iodide

Introduction

CAS No. :	1774-47-6	MDL No. :	MFCD00011899
Formula :	C3H9IOS	Boiling Point :	-
Linear Structure Formula :	((CH3)3SO)I	InChI Key :	BPLKQGGAXWRFOE-UHFFFAOYSA-M
M.W :	220.07	Pubchem ID :	74498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.66
TPSA :	36.28 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	-2.62
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.41 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	6.08 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	23.5 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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