2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane

C9H14S4Se2 — CID 87188336

IUPAC2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane
SMILESC1[Se]C(SCC2CS2)C(SCC2CS2)[Se]1
InChIInChI=1S/C9H14S4Se2/c1-6(10-1)3-12-8-9(15-5-14-8)13-4-7-2-11-7/h6-9H,1-5H2
InChIKeyQNRYDQYEZBNAFI-UHFFFAOYSA-N
MW408.40 g/mol
LogP2.13
Rot. Bonds6

About 2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane

2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane (PubChem CID 87188336) has the molecular formula C9H14S4Se2 and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane.

Molecular Properties

Compound Name2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane
PubChem CID87188336
Molecular FormulaC9H14S4Se2
Molecular Weight408.40 g/mol
Exact Mass409.83
IUPAC Name2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane
SMILESC1[Se]C(SCC2CS2)C(SCC2CS2)[Se]1
InChIInChI=1S/C9H14S4Se2/c1-6(10-1)3-12-8-9(15-5-14-8)13-4-7-2-11-7/h6-9H,1-5H2
InChIKeyQNRYDQYEZBNAFI-UHFFFAOYSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane?
The IUPAC name of 2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane (CID 87188336) is 2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane.
What is the SMILES notation for 2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane?
The canonical SMILES for 2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane is C1[Se]C(SCC2CS2)C(SCC2CS2)[Se]1.
What is the InChIKey of 2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane?
The InChIKey is QNRYDQYEZBNAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S4Se2/c1-6(10-1)3-12-8-9(15-5-14-8)13-4-7-2-11-7/h6-9H,1-5H2.
What are the key properties of 2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane?
2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane has a molecular weight of 408.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane is sourced from PubChem (CID 87188336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).