[(E)-2,3,4-trichlorobut-2-enyl] thiocyanate

C5H4Cl3NS — CID 22163000

IUPAC[(E)-2,3,4-trichlorobut-2-enyl] thiocyanate
SMILESN#CSC/C(Cl)=C(\Cl)CCl
InChIInChI=1S/C5H4Cl3NS/c6-1-4(7)5(8)2-10-3-9/h1-2H2/b5-4+
InChIKeyDSRRFVXCTABEMA-SNAWJCMRSA-N
MW216.52 g/mol
LogP3.13
Rot. Bonds3

About [(E)-2,3,4-trichlorobut-2-enyl] thiocyanate

[(E)-2,3,4-trichlorobut-2-enyl] thiocyanate (PubChem CID 22163000) has the molecular formula C5H4Cl3NS and a molecular weight of 216.52 g/mol. Its IUPAC name is [(E)-2,3,4-trichlorobut-2-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-2,3,4-trichlorobut-2-enyl] thiocyanate
PubChem CID22163000
Molecular FormulaC5H4Cl3NS
Molecular Weight216.52 g/mol
Exact Mass214.91
IUPAC Name[(E)-2,3,4-trichlorobut-2-enyl] thiocyanate
SMILESN#CSC/C(Cl)=C(\Cl)CCl
InChIInChI=1S/C5H4Cl3NS/c6-1-4(7)5(8)2-10-3-9/h1-2H2/b5-4+
InChIKeyDSRRFVXCTABEMA-SNAWJCMRSA-N
XLogP3.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2,3-diiodoprop-2-enyl) thiocyanate
CID 54425680
(3-chloro-2-methylprop-2-enyl) thiocyanate
CID 71381823
1,1,2,3-tetrachloroprop-1-ene
CID 25281
azane;2-oxobutyl thiocyanate
CID 174735341
2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile
CID 87519444
2-(chloromethyl)prop-2-enenitrile
CID 24308
[2-(chloromethyl)phenyl]methyl thiocyanate
CID 134197749
2-(2-thiocyanatoethylamino)ethyl thiocyanate
CID 101168946
(E)-1,2,3-trichlorobut-2-ene
CID 3035847
sodium;2,3-dichloroprop-1-ene;thiocyanate
CID 174736995
[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate
CID 18526226
tetrachloromethane;1,1,2,3-tetrachloroprop-1-ene
CID 174914861

Frequently Asked Questions

What is the IUPAC name of [(E)-2,3,4-trichlorobut-2-enyl] thiocyanate?
The IUPAC name of [(E)-2,3,4-trichlorobut-2-enyl] thiocyanate (CID 22163000) is [(E)-2,3,4-trichlorobut-2-enyl] thiocyanate.
What is the SMILES notation for [(E)-2,3,4-trichlorobut-2-enyl] thiocyanate?
The canonical SMILES for [(E)-2,3,4-trichlorobut-2-enyl] thiocyanate is N#CSC/C(Cl)=C(\Cl)CCl.
What is the InChIKey of [(E)-2,3,4-trichlorobut-2-enyl] thiocyanate?
The InChIKey is DSRRFVXCTABEMA-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H4Cl3NS/c6-1-4(7)5(8)2-10-3-9/h1-2H2/b5-4+.
What are the key properties of [(E)-2,3,4-trichlorobut-2-enyl] thiocyanate?
[(E)-2,3,4-trichlorobut-2-enyl] thiocyanate has a molecular weight of 216.52 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3,4-trichlorobut-2-enyl] thiocyanate is sourced from PubChem (CID 22163000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).