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

C7H12INS2 — CID 132544166

IUPAC4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine
SMILESCC(C)/N=C1\SCC(CI)S1
InChIInChI=1S/C7H12INS2/c1-5(2)9-7-10-4-6(3-8)11-7/h5-6H,3-4H2,1-2H3/b9-7+
InChIKeyUSOCXRFHUPHBOF-VQHVLOKHSA-N
MW301.22 g/mol
LogP3.03
Rot. Bonds2

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

4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine (PubChem CID 132544166) has the molecular formula C7H12INS2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine.

Molecular Properties

Compound Name4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine
PubChem CID132544166
Molecular FormulaC7H12INS2
Molecular Weight301.22 g/mol
Exact Mass300.95
IUPAC Name4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine
SMILESCC(C)/N=C1\SCC(CI)S1
InChIInChI=1S/C7H12INS2/c1-5(2)9-7-10-4-6(3-8)11-7/h5-6H,3-4H2,1-2H3/b9-7+
InChIKeyUSOCXRFHUPHBOF-VQHVLOKHSA-N
XLogP3.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine?
The IUPAC name of 4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine (CID 132544166) is 4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine.
What is the SMILES notation for 4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine?
The canonical SMILES for 4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine is CC(C)/N=C1\SCC(CI)S1.
What is the InChIKey of 4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine?
The InChIKey is USOCXRFHUPHBOF-VQHVLOKHSA-N. The full InChI is InChI=1S/C7H12INS2/c1-5(2)9-7-10-4-6(3-8)11-7/h5-6H,3-4H2,1-2H3/b9-7+.
What are the key properties of 4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine?
4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine has a molecular weight of 301.22 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-N-propan-2-yl-1,3-dithiolan-2-imine is sourced from PubChem (CID 132544166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).