diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium

C8H15INS2+ — CID 102480047

IUPACdiethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium
SMILESCC[N+](CC)=C1SCC(CI)S1
InChIInChI=1S/C8H15INS2/c1-3-10(4-2)8-11-6-7(5-9)12-8/h7H,3-6H2,1-2H3/q+1
InChIKeyFCAPQKBSTSGQPH-UHFFFAOYSA-N
MW316.25 g/mol
LogP2.68
Rot. Bonds3

About diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium

diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium (PubChem CID 102480047) has the molecular formula C8H15INS2+ and a molecular weight of 316.25 g/mol. Its IUPAC name is diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium.

Molecular Properties

Compound Namediethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium
PubChem CID102480047
Molecular FormulaC8H15INS2+
Molecular Weight316.25 g/mol
Exact Mass315.97
IUPAC Namediethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium
SMILESCC[N+](CC)=C1SCC(CI)S1
InChIInChI=1S/C8H15INS2/c1-3-10(4-2)8-11-6-7(5-9)12-8/h7H,3-6H2,1-2H3/q+1
InChIKeyFCAPQKBSTSGQPH-UHFFFAOYSA-N
XLogP2.68
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium?
The IUPAC name of diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium (CID 102480047) is diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium.
What is the SMILES notation for diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium?
The canonical SMILES for diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium is CC[N+](CC)=C1SCC(CI)S1.
What is the InChIKey of diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium?
The InChIKey is FCAPQKBSTSGQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15INS2/c1-3-10(4-2)8-11-6-7(5-9)12-8/h7H,3-6H2,1-2H3/q+1.
What are the key properties of diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium?
diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium has a molecular weight of 316.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-(iodomethyl)-1,3-dithiolan-2-ylidene]azanium is sourced from PubChem (CID 102480047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).