N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine

C8H14INS2 — CID 102480041

IUPACN-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine
SMILESCCCC/N=C1\SCC(CI)S1
InChIInChI=1S/C8H14INS2/c1-2-3-4-10-8-11-6-7(5-9)12-8/h7H,2-6H2,1H3/b10-8+
InChIKeyPTIOUZXBNJELOI-CSKARUKUSA-N
MW315.25 g/mol
LogP3.43
Rot. Bonds4

About N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine

N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine (PubChem CID 102480041) has the molecular formula C8H14INS2 and a molecular weight of 315.25 g/mol. Its IUPAC name is N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine.

Molecular Properties

Compound NameN-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine
PubChem CID102480041
Molecular FormulaC8H14INS2
Molecular Weight315.25 g/mol
Exact Mass314.96
IUPAC NameN-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine
SMILESCCCC/N=C1\SCC(CI)S1
InChIInChI=1S/C8H14INS2/c1-2-3-4-10-8-11-6-7(5-9)12-8/h7H,2-6H2,1H3/b10-8+
InChIKeyPTIOUZXBNJELOI-CSKARUKUSA-N
XLogP3.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine?
The IUPAC name of N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine (CID 102480041) is N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine.
What is the SMILES notation for N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine?
The canonical SMILES for N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine is CCCC/N=C1\SCC(CI)S1.
What is the InChIKey of N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine?
The InChIKey is PTIOUZXBNJELOI-CSKARUKUSA-N. The full InChI is InChI=1S/C8H14INS2/c1-2-3-4-10-8-11-6-7(5-9)12-8/h7H,2-6H2,1H3/b10-8+.
What are the key properties of N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine?
N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine has a molecular weight of 315.25 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine is sourced from PubChem (CID 102480041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).