Diisopropyl disulfide

Details

• Internal ID: 0df8ade5-2400-4056-869d-875bd9dc1c72
• Taxonomy: Organosulfur compounds > Organic disulfides > Dialkyldisulfides
• IUPAC Name: 2-(propan-2-yldisulfanyl)propane
• SMILES (Canonical): CC(C)SSC(C)C
• SMILES (Isomeric): CC(C)SSC(C)C
• InChI: InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3
• InChI Key: LZAZXBXPKRULLB-UHFFFAOYSA-N
• Popularity: 88 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄S₂
• Molecular Weight: 150.30 g/mol
• Exact Mass: 150.05369279 g/mol
• Topological Polar Surface Area (TPSA): 50.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• Isopropyl disulfide
• 4253-89-8
• Disulfide, bis(1-methylethyl)
• Diisopropyl disulphide
• 1,2-Diisopropyldisulfane
• 2,5-Dimethyl-3,4-dithiahexane
• 2-(propan-2-yldisulfanyl)propane
• 2,2'-dithiodipropane
• EINECS 224-225-0
• NSC 75123
• UNII-BP550P623A
• BP550P623A
• NSC-75123
• ISOPROPYLDISULFIDE
• diisopropyldisulfide
• diisopropyldisulphide
• iso-propyl disulfide
• Diisopropyl persulfide
• Isopropyl disulfide, 96%
• Isopropyl disulfide (8CI)
• bis(1-Methylethyl) disulphide
• Isopropyl disulfide, >=96%
• SCHEMBL224884
• 2-(Isopropyldisulfanyl)propane
• 2-propan-2-yldisulfanylpropane
• (i-C3H7S)2
• DTXSID6022216
• FEMA NO. 3827
• 2-(propan-2-yldisulanyl)propane
• FEMA 3827
• 2-(Isopropyldisulfanyl)propane #
• CHEBI:173637
• Isopropyl disulfide, >=96%, FG
• NSC75123
• Bis(1-methylethyl) disulfide, 9CI
• DIISOPROPYL DISULFIDE [FHFI]
• MFCD00008894
• AKOS015899645
• Disulfide, bis(1-methylethyl) (9CI)
• LS-184942
• D2582
• FT-0624999
• D78351
• EN300-7535075
• Q27274784
• InChI=1/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	-	0.6202	62.02%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5604	56.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9753	97.53%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9708	97.08%
P-glycoprotein inhibitior	-	0.9755	97.55%
P-glycoprotein substrate	-	0.9864	98.64%
CYP3A4 substrate	-	0.8231	82.31%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7846	78.46%
CYP3A4 inhibition	-	0.7727	77.27%
CYP2C9 inhibition	-	0.7258	72.58%
CYP2C19 inhibition	-	0.8314	83.14%
CYP2D6 inhibition	-	0.8837	88.37%
CYP1A2 inhibition	-	0.7476	74.76%
CYP2C8 inhibition	-	0.9979	99.79%
CYP inhibitory promiscuity	-	0.7093	70.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.5851	58.51%
Eye corrosion	+	0.9271	92.71%
Eye irritation	+	0.9942	99.42%
Skin irritation	+	0.7717	77.17%
Skin corrosion	-	0.8611	86.11%
Ames mutagenesis	-	0.8556	85.56%
Human Ether-a-go-go-Related Gene inhibition	-	0.7597	75.97%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.8750	87.50%
skin sensitisation	+	0.7078	70.78%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	+	0.7821	78.21%
Nephrotoxicity	+	0.6698	66.98%
Acute Oral Toxicity (c)	II	0.4863	48.63%
Estrogen receptor binding	-	0.8980	89.80%
Androgen receptor binding	-	0.9622	96.22%
Thyroid receptor binding	-	0.8520	85.20%
Glucocorticoid receptor binding	-	0.9344	93.44%
Aromatase binding	-	0.8264	82.64%
PPAR gamma	-	0.8884	88.84%
Honey bee toxicity	-	0.7541	75.41%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9056	90.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	80.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.64%	96.09%

Plants that contains it

• Allium sativum
• Psidium guajava

Cross-Links

• PubChem: 77932
• NPASS: NPC240885
• LOTUS: LTS0031753
• wikiData: Q105178981