Ethyl isopropyl sulfide

Details

• Internal ID: dddf1499-fdf6-4600-8461-098d145cf28b
• Taxonomy: Organosulfur compounds > Thioethers > Dialkylthioethers
• IUPAC Name: 2-ethylsulfanylpropane
• SMILES (Canonical): CCSC(C)C
• SMILES (Isomeric): CCSC(C)C
• InChI: InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3
• InChI Key: NZUQQADVSXWVNW-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂S
• Molecular Weight: 104.22 g/mol
• Exact Mass: 104.06597156 g/mol
• Topological Polar Surface Area (TPSA): 25.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 5145-99-3
• Propane, 2-(ethylthio)-
• Ethyl isopropyl sulphide
• 2-ethylsulfanylpropane
• Sulfide, ethyl isopropyl
• 2-Methyl-3-thiapentane
• 2-(Ethylthio)propane
• Isopropyl ethyl sulfide
• EINECS 225-917-5
• NSC-163314
• ETHYLISOPROPYLSULFIDE
• Ethylisopropyl sulfide
• ethyl(isopropyl)sulfane
• Isopropyl ethyl sulphide
• C2H5S(iso-C3H7)
• 2-(Ethylsulfanyl)propane #
• 9FM2V7QR4Z
• S(CC)C(C)C
• SCHEMBL97112
• DTXSID70199430
• NZUQQADVSXWVNW-UHFFFAOYSA-N
• MFCD00039908
• NSC163314
• NSC 163314
• E0225
• FT-0635561
• D90463
• InChI=1/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.5904	59.04%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.5597	55.97%
OATP2B1 inhibitior	-	0.8652	86.52%
OATP1B1 inhibitior	+	0.9584	95.84%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9458	94.58%
P-glycoprotein inhibitior	-	0.9844	98.44%
P-glycoprotein substrate	-	0.9575	95.75%
CYP3A4 substrate	-	0.7995	79.95%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7810	78.10%
CYP3A4 inhibition	-	0.9650	96.50%
CYP2C9 inhibition	-	0.8024	80.24%
CYP2C19 inhibition	-	0.8744	87.44%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	-	0.6890	68.90%
CYP2C8 inhibition	-	0.9944	99.44%
CYP inhibitory promiscuity	-	0.7730	77.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.5660	56.60%
Eye corrosion	+	0.9840	98.40%
Eye irritation	+	0.9925	99.25%
Skin irritation	+	0.8901	89.01%
Skin corrosion	-	0.7594	75.94%
Ames mutagenesis	-	0.7883	78.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.8100	81.00%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7824	78.24%
skin sensitisation	+	0.9257	92.57%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5745	57.45%
Acute Oral Toxicity (c)	III	0.6410	64.10%
Estrogen receptor binding	-	0.9280	92.80%
Androgen receptor binding	-	0.9215	92.15%
Thyroid receptor binding	-	0.8531	85.31%
Glucocorticoid receptor binding	-	0.9400	94.00%
Aromatase binding	-	0.8742	87.42%
PPAR gamma	-	0.8865	88.65%
Honey bee toxicity	-	0.8551	85.51%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9254	92.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.08%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.72%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	80.56%	90.17%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 21228
• NPASS: NPC110885
• LOTUS: LTS0129196
• wikiData: Q83072350