1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone

C13H18S2Se4 — CID 87948890

IUPAC1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone
SMILES[Se]=C(CC1CS1)CC1C[Se]C(CC(=[Se])CC2CS2)[Se]1
InChIInChI=1S/C13H18S2Se4/c16-10(1-8-5-14-8)3-12-7-18-13(19-12)4-11(17)2-9-6-15-9/h8-9,12-13H,1-7H2
InChIKeyMNCWXPGKBFJORN-UHFFFAOYSA-N
MW554.26 g/mol
LogP1.83
Rot. Bonds8

About 1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone

1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone (PubChem CID 87948890) has the molecular formula C13H18S2Se4 and a molecular weight of 554.26 g/mol. Its IUPAC name is 1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone.

Molecular Properties

Compound Name1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone
PubChem CID87948890
Molecular FormulaC13H18S2Se4
Molecular Weight554.26 g/mol
Exact Mass557.75
IUPAC Name1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone
SMILES[Se]=C(CC1CS1)CC1C[Se]C(CC(=[Se])CC2CS2)[Se]1
InChIInChI=1S/C13H18S2Se4/c16-10(1-8-5-14-8)3-12-7-18-13(19-12)4-11(17)2-9-6-15-9/h8-9,12-13H,1-7H2
InChIKeyMNCWXPGKBFJORN-UHFFFAOYSA-N
XLogP1.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone?
The IUPAC name of 1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone (CID 87948890) is 1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone.
What is the SMILES notation for 1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone?
The canonical SMILES for 1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone is [Se]=C(CC1CS1)CC1C[Se]C(CC(=[Se])CC2CS2)[Se]1.
What is the InChIKey of 1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone?
The InChIKey is MNCWXPGKBFJORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S2Se4/c16-10(1-8-5-14-8)3-12-7-18-13(19-12)4-11(17)2-9-6-15-9/h8-9,12-13H,1-7H2.
What are the key properties of 1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone?
1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone has a molecular weight of 554.26 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone is sourced from PubChem (CID 87948890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).