Dipropyl sulfide

Details

• Internal ID: 26f21aa3-8b4e-4f47-86ed-878b0d8d72ab
• Taxonomy: Organosulfur compounds > Thioethers > Dialkylthioethers
• IUPAC Name: 1-propylsulfanylpropane
• SMILES (Canonical): CCCSCCC
• SMILES (Isomeric): CCCSCCC
• InChI: InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
• InChI Key: ZERULLAPCVRMCO-UHFFFAOYSA-N
• Popularity: 269 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄S
• Molecular Weight: 118.24 g/mol
• Exact Mass: 118.08162162 g/mol
• Topological Polar Surface Area (TPSA): 25.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Propyl sulfide
• 111-47-7
• Di-n-propyl sulfide
• Dipropyl thioether
• Propane, 1,1'-thiobis-
• Propyl monosulfide
• dipropylsulfide
• 4-THIAHEPTANE
• Dipropyl sulphide
• n-Propyl sulfide
• 1,1'-Thiobispropane
• 1-propylsulfanylpropane
• di-N-propylsulfide
• 1-(Propylsulfanyl)propane
• 1,1'-thiodipropane
• NSC 78429
• CCRIS 3253
• EINECS 203-873-8
• 1,1'-Thiobis(Propane)
• UNII-Q6J7GNX8F9
• Q6J7GNX8F9
• AI3-18787
• NSC-78429
• dipropylsulfane
• (n-C3H7)2S
• N-Propyl-Sulfide
• MFCD00009379
• 1-propylsulanylpropane
• Di-n-propyl thioether
• PROPYL SULPHIDE
• Propane,1'-thiobis-
• 1,1'-Thiobis-Propane
• Dipropyl sulfide, 97%
• di-(1-propanyl) sulfide
• SCHEMBL42070
• 1-(Propylsulfanyl)propane #
• DIPROPYL SULFIDE [MI]
• DTXSID3021934
• CHEBI:169566
• NSC78429
• STL453665
• AKOS015897423
• FEMA NO. 4297, DIPROPYL SULFIDE-
• LS-184869
• FT-0614103
• FT-0631633
• P0532
• (E)-1-[(E)-prop-1-enyl]sulfanylprop-1-ene
• D91969
• 3,3'-Bis(benzylamino)-3,3'-dioxo-Dipropylsulfide
• J-002586
• Q-100725
• Q27287061
• InChI=1/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9805	98.05%
Caco-2	+	0.9635	96.35%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.6648	66.48%
OATP2B1 inhibitior	-	0.8358	83.58%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9403	94.03%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.9752	97.52%
CYP3A4 substrate	-	0.7897	78.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7402	74.02%
CYP3A4 inhibition	-	0.9695	96.95%
CYP2C9 inhibition	-	0.9035	90.35%
CYP2C19 inhibition	-	0.8930	89.30%
CYP2D6 inhibition	-	0.9037	90.37%
CYP1A2 inhibition	-	0.7553	75.53%
CYP2C8 inhibition	-	0.9711	97.11%
CYP inhibitory promiscuity	-	0.8392	83.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.5163	51.63%
Eye corrosion	+	0.9902	99.02%
Eye irritation	+	0.9927	99.27%
Skin irritation	+	0.6504	65.04%
Skin corrosion	-	0.9776	97.76%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6042	60.42%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7677	76.77%
skin sensitisation	+	0.8128	81.28%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.4877	48.77%
Acute Oral Toxicity (c)	III	0.7762	77.62%
Estrogen receptor binding	-	0.9438	94.38%
Androgen receptor binding	-	0.9011	90.11%
Thyroid receptor binding	-	0.8070	80.70%
Glucocorticoid receptor binding	-	0.9101	91.01%
Aromatase binding	-	0.9032	90.32%
PPAR gamma	-	0.8836	88.36%
Honey bee toxicity	-	0.9136	91.36%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9321	93.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.43%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	86.95%	89.63%
CHEMBL2581	P07339	Cathepsin D	86.71%	98.95%

Plants that contains it

• Allium ampeloprasum
• Allium sativum

Cross-Links

• PubChem: 8118
• NPASS: NPC14376
• LOTUS: LTS0234951
• wikiData: Q27287061