(E)-2,3-diiodo-1-isothiocyanatoprop-1-ene

C4H3I2NS — CID 12031343

IUPAC(E)-2,3-diiodo-1-isothiocyanatoprop-1-ene
SMILESS=C=N/C=C(/I)CI
InChIInChI=1S/C4H3I2NS/c5-1-4(6)2-7-3-8/h2H,1H2/b4-2+
InChIKeyHKAYOEFTOXIEKW-DUXPYHPUSA-N
MW350.95 g/mol
LogP2.80
Rot. Bonds2

About (E)-2,3-diiodo-1-isothiocyanatoprop-1-ene

(E)-2,3-diiodo-1-isothiocyanatoprop-1-ene (PubChem CID 12031343) has the molecular formula C4H3I2NS and a molecular weight of 350.95 g/mol. Its IUPAC name is (E)-2,3-diiodo-1-isothiocyanatoprop-1-ene.

Molecular Properties

Compound Name(E)-2,3-diiodo-1-isothiocyanatoprop-1-ene
PubChem CID12031343
Molecular FormulaC4H3I2NS
Molecular Weight350.95 g/mol
Exact Mass350.81
IUPAC Name(E)-2,3-diiodo-1-isothiocyanatoprop-1-ene
SMILESS=C=N/C=C(/I)CI
InChIInChI=1S/C4H3I2NS/c5-1-4(6)2-7-3-8/h2H,1H2/b4-2+
InChIKeyHKAYOEFTOXIEKW-DUXPYHPUSA-N
XLogP2.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.95
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-diiodo-1-isothiocyanatoprop-1-ene?
The IUPAC name of (E)-2,3-diiodo-1-isothiocyanatoprop-1-ene (CID 12031343) is (E)-2,3-diiodo-1-isothiocyanatoprop-1-ene.
What is the SMILES notation for (E)-2,3-diiodo-1-isothiocyanatoprop-1-ene?
The canonical SMILES for (E)-2,3-diiodo-1-isothiocyanatoprop-1-ene is S=C=N/C=C(/I)CI.
What is the InChIKey of (E)-2,3-diiodo-1-isothiocyanatoprop-1-ene?
The InChIKey is HKAYOEFTOXIEKW-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H3I2NS/c5-1-4(6)2-7-3-8/h2H,1H2/b4-2+.
What are the key properties of (E)-2,3-diiodo-1-isothiocyanatoprop-1-ene?
(E)-2,3-diiodo-1-isothiocyanatoprop-1-ene has a molecular weight of 350.95 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-diiodo-1-isothiocyanatoprop-1-ene is sourced from PubChem (CID 12031343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).