2-Methylthiophene

Details

• Internal ID: ce711b19-7bfe-478b-b02a-4f206e40bd29
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-methylthiophene
• SMILES (Canonical): CC1=CC=CS1
• SMILES (Isomeric): CC1=CC=CS1
• InChI: InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
• InChI Key: XQQBUAPQHNYYRS-UHFFFAOYSA-N
• Popularity: 749 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₆S
• Molecular Weight: 98.17 g/mol
• Exact Mass: 98.01902136 g/mol
• Topological Polar Surface Area (TPSA): 28.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 554-14-3
• Thiophene, 2-methyl-
• alpha-Methylthiophene
• CCRIS 2936
• 2-Methylthiacyclopentadiene
• 2-thiotolene
• 2-methylthiophen
• EINECS 209-063-0
• BRN 0103734
• AI3-15911
• 7115JAP77A
• .ALPHA.-METHYLTHIOPHENE
• DTXSID3060291
• FEMA NO. 4928
• CHEBI:141567
• alphaMethylthiophene
• Thiophene, 2methyl
• RefChem:476298
• DTXCID7041883
• 209-063-0
• InChI=1/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H
• 2-methyl thiophene
• 2-methyl-thiophene
• C5H6S
• MFCD00005451
• 25154-40-9
• Thiophene, methyl-
• UNII-7115JAP77A
• a-Thiotolene
• 5-Methyl-2-thiophene
• 2-Methylthiophene, 98%
• SCHEMBL3860
• SCHEMBL17873
• SCHEMBL42872
• 2-Methylthiophene (Standard)
• SCHEMBL126519
• SCHEMBL130121
• SCHEMBL443988
• orb2944191
• SCHEMBL9413954
• SCHEMBL10962257
• SCHEMBL29524012
• HY-W010615R
• STR03626
• 2-Methylthiophene, analytical standard
• AKOS000120897
• CS-W011331
• EBC-618105
• HY-W010615
• AC-16543
• DB-052725
• M0635
• NS00022367
• Thiophene, 2-methyl-; alpha-Methylthiophene
• EN300-20445
• F10310
• T67449
• F001209
• Q15632818
• F0001-1454
• 2-Methylthiophene, certified reference material, TraceCERT(R)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.8268	82.68%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5273	52.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9604	96.04%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9059	90.59%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9951	99.51%
CYP3A4 substrate	-	0.7780	77.80%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.7756	77.56%
CYP3A4 inhibition	-	0.9653	96.53%
CYP2C9 inhibition	-	0.6379	63.79%
CYP2C19 inhibition	-	0.5168	51.68%
CYP2D6 inhibition	-	0.7437	74.37%
CYP1A2 inhibition	-	0.7026	70.26%
CYP2C8 inhibition	-	0.9736	97.36%
CYP inhibitory promiscuity	+	0.6310	63.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6617	66.17%
Carcinogenicity (trinary)	Warning	0.4670	46.70%
Eye corrosion	+	0.9618	96.18%
Eye irritation	+	0.9966	99.66%
Skin irritation	+	0.8466	84.66%
Skin corrosion	-	0.7778	77.78%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7550	75.50%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.8750	87.50%
skin sensitisation	+	0.8146	81.46%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6901	69.01%
Acute Oral Toxicity (c)	III	0.8586	85.86%
Estrogen receptor binding	-	0.9388	93.88%
Androgen receptor binding	-	0.9277	92.77%
Thyroid receptor binding	-	0.8780	87.80%
Glucocorticoid receptor binding	-	0.8368	83.68%
Aromatase binding	-	0.9174	91.74%
PPAR gamma	-	0.8686	86.86%
Honey bee toxicity	-	0.9828	98.28%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8400	84.00%
Fish aquatic toxicity	+	0.8408	84.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.68%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.59%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.47%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	83.35%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.51%	96.09%

Plants that contains it

• Psidium guajava
• Xanthopappus subacaulis

Cross-Links

• PubChem: 11126
• LOTUS: LTS0159316
• wikiData: Q15632818