2-Methyl-3-mercaptothiophene

Chemical name	2-Methyl-3-mercaptothiophene
CAS number	2527-76-6
Flavouring type	substances
FL No.	15.087
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	75664
IUPAC Name	2-methylthiophene-3-thiol
InChI	InChI=1S/C5H6S2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3
InChI Key	AQXLMAYNBMTBHD-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C=CS1)S
Molecular Formula	C5H6S2
Wikipedia	3-mercapto-2-methylthiophene

From Pubchem

Property Name	Property Value
Molecular Weight	130.223
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	63.1
CACTVS Substructure Key Fingerprint	A A A D c Y B g A A B g A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G A Q A A A A A C A C E U A C y A Y A A A A y E A C B C A A A D A I A g C B B I i B g A A I g I I C K g E B C A A A A g g A A o i A Y A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	29.2
Monoisotopic Mass	129.991
Exact Mass	129.991
XLogP3	None
XLogP3-AA	2.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9876
Human Intestinal Absorption	HIA+	0.9838
Caco-2 Permeability	Caco2+	0.6166
P-glycoprotein Substrate	Non-substrate	0.7621
P-glycoprotein Inhibitor	Non-inhibitor	0.8977
P-glycoprotein Inhibitor	Non-inhibitor	0.9087
Renal Organic Cation Transporter	Non-inhibitor	0.8497
Distribution
Subcellular localization	Mitochondria	0.4725
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6646
CYP450 2D6 Substrate	Non-substrate	0.8638
CYP450 3A4 Substrate	Non-substrate	0.7858
CYP450 1A2 Inhibitor	Non-inhibitor	0.5915
CYP450 2C9 Inhibitor	Inhibitor	0.5362
CYP450 2D6 Inhibitor	Non-inhibitor	0.7500
CYP450 2C19 Inhibitor	Inhibitor	0.6866
CYP450 3A4 Inhibitor	Non-inhibitor	0.9528
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8530
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9856
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9402
AMES Toxicity	Non AMES toxic	0.9217
Carcinogens	Non-carcinogens	0.7315
Fish Toxicity	High FHMT	0.8458
Tetrahymena Pyriformis Toxicity	High TPT	0.8604
Honey Bee Toxicity	High HBT	0.7366
Biodegradation	Not ready biodegradable	0.8663
Acute Oral Toxicity	III	0.7622
Carcinogenicity (Three-class)	Danger	0.3594

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5027	LogS
Caco-2 Permeability	1.6402	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0698	LD50, mol/kg
Fish Toxicity	1.3449	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5870	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Heteroaromatic compounds
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Heteroaromatic compounds
Alternative Parents	Thiols Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Thiophene - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.