N-(4-chlorophenyl)-1,3-dithiolan-2-imine

C9H8ClNS2 — CID 2725807

IUPACN-(4-chlorophenyl)-1,3-dithiolan-2-imine
SMILESClc1ccc(N=C2SCCS2)cc1
InChIInChI=1S/C9H8ClNS2/c10-7-1-3-8(4-2-7)11-9-12-5-6-13-9/h1-4H,5-6H2
InChIKeyZFOLZESUWMIGLA-UHFFFAOYSA-N
MW229.76 g/mol
LogP3.81
Rot. Bonds1

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

N-(4-chlorophenyl)-1,3-dithiolan-2-imine (PubChem CID 2725807) has the molecular formula C9H8ClNS2 and a molecular weight of 229.76 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1,3-dithiolan-2-imine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1,3-dithiolan-2-imine
PubChem CID2725807
Molecular FormulaC9H8ClNS2
Molecular Weight229.76 g/mol
Exact Mass228.98
IUPAC NameN-(4-chlorophenyl)-1,3-dithiolan-2-imine
SMILESClc1ccc(N=C2SCCS2)cc1
InChIInChI=1S/C9H8ClNS2/c10-7-1-3-8(4-2-7)11-9-12-5-6-13-9/h1-4H,5-6H2
InChIKeyZFOLZESUWMIGLA-UHFFFAOYSA-N
XLogP3.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.76
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1,3-dithiolan-2-imine?
The IUPAC name of N-(4-chlorophenyl)-1,3-dithiolan-2-imine (CID 2725807) is N-(4-chlorophenyl)-1,3-dithiolan-2-imine.
What is the SMILES notation for N-(4-chlorophenyl)-1,3-dithiolan-2-imine?
The canonical SMILES for N-(4-chlorophenyl)-1,3-dithiolan-2-imine is Clc1ccc(N=C2SCCS2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-1,3-dithiolan-2-imine?
The InChIKey is ZFOLZESUWMIGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS2/c10-7-1-3-8(4-2-7)11-9-12-5-6-13-9/h1-4H,5-6H2.
What are the key properties of N-(4-chlorophenyl)-1,3-dithiolan-2-imine?
N-(4-chlorophenyl)-1,3-dithiolan-2-imine has a molecular weight of 229.76 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1,3-dithiolan-2-imine is sourced from PubChem (CID 2725807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).