4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine

C7H11NS5 — CID 131995608

IUPAC4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine
SMILES[H]/N=C1\SCC(CSSCC2CS2)S1
InChIInChI=1S/C7H11NS5/c8-7-10-2-6(13-7)4-12-11-3-5-1-9-5/h5-6,8H,1-4H2/b8-7+
InChIKeySKILBFZJYVEANK-BQYQJAHWSA-N
MW269.51 g/mol
LogP3.27
Rot. Bonds5

About 4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine

4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine (PubChem CID 131995608) has the molecular formula C7H11NS5 and a molecular weight of 269.51 g/mol. Its IUPAC name is 4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine.

Molecular Properties

Compound Name4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine
PubChem CID131995608
Molecular FormulaC7H11NS5
Molecular Weight269.51 g/mol
Exact Mass268.95
IUPAC Name4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine
SMILES[H]/N=C1\SCC(CSSCC2CS2)S1
InChIInChI=1S/C7H11NS5/c8-7-10-2-6(13-7)4-12-11-3-5-1-9-5/h5-6,8H,1-4H2/b8-7+
InChIKeySKILBFZJYVEANK-BQYQJAHWSA-N
XLogP3.27
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine?
The IUPAC name of 4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine (CID 131995608) is 4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine.
What is the SMILES notation for 4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine?
The canonical SMILES for 4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine is [H]/N=C1\SCC(CSSCC2CS2)S1.
What is the InChIKey of 4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine?
The InChIKey is SKILBFZJYVEANK-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H11NS5/c8-7-10-2-6(13-7)4-12-11-3-5-1-9-5/h5-6,8H,1-4H2/b8-7+.
What are the key properties of 4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine?
4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine has a molecular weight of 269.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thiiran-2-ylmethyldisulfanyl)methyl]-1,3-dithiolan-2-imine is sourced from PubChem (CID 131995608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).