2-Vinyl-4H-1,3-dithiine

Details

• Internal ID: 627c3e21-631d-4b51-8b27-4de67d22c624
• Taxonomy: Organoheterocyclic compounds > Dithiins
• IUPAC Name: 2-ethenyl-4H-1,3-dithiine
• SMILES (Canonical): C=CC1SCC=CS1
• SMILES (Isomeric): C=CC1SCC=CS1
• InChI: InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2
• InChI Key: XUKBDTUPIIADOP-UHFFFAOYSA-N
• Popularity: 51 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈S₂
• Molecular Weight: 144.30 g/mol
• Exact Mass: 144.00674260 g/mol
• Topological Polar Surface Area (TPSA): 50.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2-Ethenyl-4H-1,3-dithiin
• 80028-57-5
• 2-Vinyl-4H-1,3-dithiin
• 2-ethenyl-4H-1,3-dithiine
• 2-Vdtii
• 1-Ethyltridecyl 3-bromobenzoate
• 2-Vinyl-(4H)-1,3-dithiine
• 2-vinyl-[4H]-1,3-dithin
• 3-Bromobenzoic acid, 3-pentadecyl ester
• 2-Vinyl-[4H]-1,3-dithiin
• 2-Vinyl-4H-1,3-dithin
• 2-Vinyl-1,3-dithi-4-ene
• DV 2
• SCHEMBL1300233
• 4H-1,3-Dithiin, 2-ethenyl
• H-1,3-Dithiin, 2-ethenyl-
• 2-Vinyl-4(H)-1,3-dithiin
• 4H-1,3-Dithiin, 2-ethenyl-
• DTXSID801000918
• 2-Ethenyl-4H-1,3-dithiine, 9CI
• 2-ethenyl-2,4-dihydro-1,3-dithiine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	+	0.6463	64.63%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5069	50.69%
OATP2B1 inhibitior	-	0.8686	86.86%
OATP1B1 inhibitior	+	0.9641	96.41%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9503	95.03%
P-glycoprotein inhibitior	-	0.9807	98.07%
P-glycoprotein substrate	-	0.9753	97.53%
CYP3A4 substrate	-	0.6603	66.03%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.7972	79.72%
CYP3A4 inhibition	-	0.8221	82.21%
CYP2C9 inhibition	-	0.7206	72.06%
CYP2C19 inhibition	-	0.6259	62.59%
CYP2D6 inhibition	-	0.8041	80.41%
CYP1A2 inhibition	-	0.5203	52.03%
CYP2C8 inhibition	-	0.9002	90.02%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6536	65.36%
Carcinogenicity (trinary)	Non-required	0.5039	50.39%
Eye corrosion	+	0.9130	91.30%
Eye irritation	+	0.9339	93.39%
Skin irritation	+	0.8192	81.92%
Skin corrosion	+	0.7224	72.24%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7351	73.51%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	+	0.7702	77.02%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5870	58.70%
Acute Oral Toxicity (c)	II	0.5565	55.65%
Estrogen receptor binding	-	0.8369	83.69%
Androgen receptor binding	-	0.8118	81.18%
Thyroid receptor binding	-	0.7354	73.54%
Glucocorticoid receptor binding	-	0.7216	72.16%
Aromatase binding	-	0.8244	82.44%
PPAR gamma	-	0.6897	68.97%
Honey bee toxicity	-	0.6427	64.27%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8509	85.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	89.77%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.24%	96.09%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 133337
• NPASS: NPC202670