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

C9H16INS2 — CID 102480042

IUPACN-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine
SMILESCCCC/N=C1\SCC(C(C)I)S1
InChIInChI=1S/C9H16INS2/c1-3-4-5-11-9-12-6-8(13-9)7(2)10/h7-8H,3-6H2,1-2H3/b11-9+
InChIKeyDTHCRMDYXVEEIC-PKNBQFBNSA-N
MW329.27 g/mol
LogP3.81
Rot. Bonds4

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

N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine (PubChem CID 102480042) has the molecular formula C9H16INS2 and a molecular weight of 329.27 g/mol. Its IUPAC name is N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine.

Molecular Properties

Compound NameN-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine
PubChem CID102480042
Molecular FormulaC9H16INS2
Molecular Weight329.27 g/mol
Exact Mass328.98
IUPAC NameN-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine
SMILESCCCC/N=C1\SCC(C(C)I)S1
InChIInChI=1S/C9H16INS2/c1-3-4-5-11-9-12-6-8(13-9)7(2)10/h7-8H,3-6H2,1-2H3/b11-9+
InChIKeyDTHCRMDYXVEEIC-PKNBQFBNSA-N
XLogP3.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.81
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-(1-iodoethyl)-1,3-dithiolan-2-imine?
The IUPAC name of N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine (CID 102480042) is N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine.
What is the SMILES notation for N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine?
The canonical SMILES for N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine is CCCC/N=C1\SCC(C(C)I)S1.
What is the InChIKey of N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine?
The InChIKey is DTHCRMDYXVEEIC-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H16INS2/c1-3-4-5-11-9-12-6-8(13-9)7(2)10/h7-8H,3-6H2,1-2H3/b11-9+.
What are the key properties of N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine?
N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine has a molecular weight of 329.27 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(1-iodoethyl)-1,3-dithiolan-2-imine is sourced from PubChem (CID 102480042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).