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

C8H14INS2 — CID 42636802

IUPACN-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine
SMILESCC(C)(C)/N=C1\SCC(CI)S1
InChIInChI=1S/C8H14INS2/c1-8(2,3)10-7-11-5-6(4-9)12-7/h6H,4-5H2,1-3H3/b10-7+
InChIKeyNBHBSWJXDFCOFO-JXMROGBWSA-N
MW315.25 g/mol
LogP3.42
Rot. Bonds1

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

N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine (PubChem CID 42636802) has the molecular formula C8H14INS2 and a molecular weight of 315.25 g/mol. Its IUPAC name is N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine.

Molecular Properties

Compound NameN-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine
PubChem CID42636802
Molecular FormulaC8H14INS2
Molecular Weight315.25 g/mol
Exact Mass314.96
IUPAC NameN-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine
SMILESCC(C)(C)/N=C1\SCC(CI)S1
InChIInChI=1S/C8H14INS2/c1-8(2,3)10-7-11-5-6(4-9)12-7/h6H,4-5H2,1-3H3/b10-7+
InChIKeyNBHBSWJXDFCOFO-JXMROGBWSA-N
XLogP3.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.42
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 N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine?
The IUPAC name of N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine (CID 42636802) is N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine.
What is the SMILES notation for N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine?
The canonical SMILES for N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine is CC(C)(C)/N=C1\SCC(CI)S1.
What is the InChIKey of N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine?
The InChIKey is NBHBSWJXDFCOFO-JXMROGBWSA-N. The full InChI is InChI=1S/C8H14INS2/c1-8(2,3)10-7-11-5-6(4-9)12-7/h6H,4-5H2,1-3H3/b10-7+.
What are the key properties of N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine?
N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine has a molecular weight of 315.25 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(iodomethyl)-1,3-dithiolan-2-imine is sourced from PubChem (CID 42636802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).