2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol

C12H16O2S4Se4 — CID 11767392

IUPAC2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol
SMILESCSC1=C(SCCO)[Se]/C(=C2\[Se]C(SC)=C(SCCO)[Se]2)[Se]1
InChIInChI=1S/C12H16O2S4Se4/c1-15-7-9(17-5-3-13)21-11(19-7)12-20-8(16-2)10(22-12)18-6-4-14/h13-14H,3-6H2,1-2H3/b12-11+
InChIKeyKYFHMGJXYDYYPO-VAWYXSNFSA-N
MW636.37 g/mol
LogP1.39
Rot. Bonds8

About 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol

2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol (PubChem CID 11767392) has the molecular formula C12H16O2S4Se4 and a molecular weight of 636.37 g/mol. Its IUPAC name is 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol
PubChem CID11767392
Molecular FormulaC12H16O2S4Se4
Molecular Weight636.37 g/mol
Exact Mass639.67
IUPAC Name2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol
SMILESCSC1=C(SCCO)[Se]/C(=C2\[Se]C(SC)=C(SCCO)[Se]2)[Se]1
InChIInChI=1S/C12H16O2S4Se4/c1-15-7-9(17-5-3-13)21-11(19-7)12-20-8(16-2)10(22-12)18-6-4-14/h13-14H,3-6H2,1-2H3/b12-11+
InChIKeyKYFHMGJXYDYYPO-VAWYXSNFSA-N
XLogP1.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[[(2E)-5-ethylsulfanyl-2-[4-ethylsulfanyl-5-(2-hydroxyethylsulfanyl)-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethanol
CID 10865261
2-[[(2E)-4-ethylselanyl-2-[4-ethylselanyl-5-(2-hydroxyethylsulfanyl)-1,3-thiaselenol-2-ylidene]-1,3-thiaselenol-5-yl]sulfanyl]ethanol
CID 10876086
2-[[(2E)-4-ethylsulfanyl-2-[4-ethylsulfanyl-5-(2-hydroxyethylsulfanyl)-1,3-thiaselenol-2-ylidene]-1,3-thiaselenol-5-yl]sulfanyl]ethanol
CID 11071882
2-[[(2E)-5-ethylselanyl-2-[5-ethylselanyl-4-(2-hydroxyethylsulfanyl)-1,3-thiaselenol-2-ylidene]-1,3-thiaselenol-4-yl]sulfanyl]ethanol
CID 11104311
2-[[(2E)-5-ethylselanyl-2-[4-ethylselanyl-5-(2-hydroxyethylsulfanyl)-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethanol
CID 11104667
2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 11315132

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol (CID 11767392) is 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol is CSC1=C(SCCO)[Se]/C(=C2\[Se]C(SC)=C(SCCO)[Se]2)[Se]1.
What is the InChIKey of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol?
The InChIKey is KYFHMGJXYDYYPO-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H16O2S4Se4/c1-15-7-9(17-5-3-13)21-11(19-7)12-20-8(16-2)10(22-12)18-6-4-14/h13-14H,3-6H2,1-2H3/b12-11+.
What are the key properties of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol?
2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol has a molecular weight of 636.37 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenol-4-yl]sulfanyl]ethanol is sourced from PubChem (CID 11767392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).