(3-chloro-2,3-diiodoprop-2-enyl) thiocyanate

C4H2ClI2NS — CID 54425680

IUPAC(3-chloro-2,3-diiodoprop-2-enyl) thiocyanate
SMILESN#CSCC(I)=C(Cl)I
InChIInChI=1S/C4H2ClI2NS/c5-4(7)3(6)1-9-2-8/h1H2
InChIKeyWDXFMZPTPMWHPQ-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.48
Rot. Bonds2

About (3-chloro-2,3-diiodoprop-2-enyl) thiocyanate

(3-chloro-2,3-diiodoprop-2-enyl) thiocyanate (PubChem CID 54425680) has the molecular formula C4H2ClI2NS and a molecular weight of 385.40 g/mol. Its IUPAC name is (3-chloro-2,3-diiodoprop-2-enyl) thiocyanate.

Molecular Properties

Compound Name(3-chloro-2,3-diiodoprop-2-enyl) thiocyanate
PubChem CID54425680
Molecular FormulaC4H2ClI2NS
Molecular Weight385.40 g/mol
Exact Mass384.77
IUPAC Name(3-chloro-2,3-diiodoprop-2-enyl) thiocyanate
SMILESN#CSCC(I)=C(Cl)I
InChIInChI=1S/C4H2ClI2NS/c5-4(7)3(6)1-9-2-8/h1H2
InChIKeyWDXFMZPTPMWHPQ-UHFFFAOYSA-N
XLogP3.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(E)-2,3,4-trichlorobut-2-enyl] thiocyanate
CID 22163000
(2-iodo-3,3-diphenylprop-2-enyl) thiocyanate
CID 132524799
(3-chloro-2-methylprop-2-enyl) thiocyanate
CID 71381823
(E)-1,3-dichloro-1,2-diiodoprop-1-ene
CID 13089444
azane;2-oxobutyl thiocyanate
CID 174735341
[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate
CID 18526226
3-thiocyanatopropyl acetate
CID 10820856
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate
CID 21490093
2,2-dimethylpropyl thiocyanate
CID 12714162
[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
CID 13180596
[2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate
CID 71664043
(3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate
CID 21297436

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,3-diiodoprop-2-enyl) thiocyanate?
The IUPAC name of (3-chloro-2,3-diiodoprop-2-enyl) thiocyanate (CID 54425680) is (3-chloro-2,3-diiodoprop-2-enyl) thiocyanate.
What is the SMILES notation for (3-chloro-2,3-diiodoprop-2-enyl) thiocyanate?
The canonical SMILES for (3-chloro-2,3-diiodoprop-2-enyl) thiocyanate is N#CSCC(I)=C(Cl)I.
What is the InChIKey of (3-chloro-2,3-diiodoprop-2-enyl) thiocyanate?
The InChIKey is WDXFMZPTPMWHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClI2NS/c5-4(7)3(6)1-9-2-8/h1H2.
What are the key properties of (3-chloro-2,3-diiodoprop-2-enyl) thiocyanate?
(3-chloro-2,3-diiodoprop-2-enyl) thiocyanate has a molecular weight of 385.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,3-diiodoprop-2-enyl) thiocyanate is sourced from PubChem (CID 54425680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).