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

C14H20S2Se4 — CID 18410061

IUPAC1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone
SMILES[Se]=C(CC1CS1)CC1[Se]CC[Se]C1CC(=[Se])CC1CS1
InChIInChI=1S/C14H20S2Se4/c17-11(3-9-7-15-9)5-13-14(20-2-1-19-13)6-12(18)4-10-8-16-10/h9-10,13-14H,1-8H2
InChIKeyJWCLTMHKKFPELT-UHFFFAOYSA-N
MW568.29 g/mol
LogP2.30
Rot. Bonds8

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

1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone (PubChem CID 18410061) has the molecular formula C14H20S2Se4 and a molecular weight of 568.29 g/mol. Its IUPAC name is 1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone.

Molecular Properties

Compound Name1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone
PubChem CID18410061
Molecular FormulaC14H20S2Se4
Molecular Weight568.29 g/mol
Exact Mass571.77
IUPAC Name1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone
SMILES[Se]=C(CC1CS1)CC1[Se]CC[Se]C1CC(=[Se])CC1CS1
InChIInChI=1S/C14H20S2Se4/c17-11(3-9-7-15-9)5-13-14(20-2-1-19-13)6-12(18)4-10-8-16-10/h9-10,13-14H,1-8H2
InChIKeyJWCLTMHKKFPELT-UHFFFAOYSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.29
LogP ≤ 52.30
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-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone?
The IUPAC name of 1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone (CID 18410061) is 1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone.
What is the SMILES notation for 1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone?
The canonical SMILES for 1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone is [Se]=C(CC1CS1)CC1[Se]CC[Se]C1CC(=[Se])CC1CS1.
What is the InChIKey of 1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone?
The InChIKey is JWCLTMHKKFPELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S2Se4/c17-11(3-9-7-15-9)5-13-14(20-2-1-19-13)6-12(18)4-10-8-16-10/h9-10,13-14H,1-8H2.
What are the key properties of 1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone?
1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone has a molecular weight of 568.29 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,4-diselenan-2-yl]-3-(thiiran-2-yl)propane-2-selone is sourced from PubChem (CID 18410061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).