4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane

C9H14S8 — CID 71416070

IUPAC4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane
SMILESC1SC(SSCC2CS2)C(SSCC2CS2)S1
InChIInChI=1S/C9H14S8/c1-6(10-1)3-14-16-8-9(13-5-12-8)17-15-4-7-2-11-7/h6-9H,1-5H2
InChIKeyZMNKGKYBBDIIQW-UHFFFAOYSA-N
MW378.75 g/mol
LogP5.07
Rot. Bonds8

About 4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane

4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane (PubChem CID 71416070) has the molecular formula C9H14S8 and a molecular weight of 378.75 g/mol. Its IUPAC name is 4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane.

Molecular Properties

Compound Name4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane
PubChem CID71416070
Molecular FormulaC9H14S8
Molecular Weight378.75 g/mol
Exact Mass377.89
IUPAC Name4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane
SMILESC1SC(SSCC2CS2)C(SSCC2CS2)S1
InChIInChI=1S/C9H14S8/c1-6(10-1)3-14-16-8-9(13-5-12-8)17-15-4-7-2-11-7/h6-9H,1-5H2
InChIKeyZMNKGKYBBDIIQW-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.75
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane?
The IUPAC name of 4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane (CID 71416070) is 4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane.
What is the SMILES notation for 4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane?
The canonical SMILES for 4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane is C1SC(SSCC2CS2)C(SSCC2CS2)S1.
What is the InChIKey of 4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane?
The InChIKey is ZMNKGKYBBDIIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S8/c1-6(10-1)3-14-16-8-9(13-5-12-8)17-15-4-7-2-11-7/h6-9H,1-5H2.
What are the key properties of 4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane?
4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane has a molecular weight of 378.75 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(thiiran-2-ylmethyldisulfanyl)-1,3-dithiolane is sourced from PubChem (CID 71416070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).