[(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate

C9H4Cl2N2S — CID 155653310

IUPAC[(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate
SMILES[C-]#[N+]C(SC#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C9H4Cl2N2S/c1-13-9(14-5-12)6-3-2-4-7(10)8(6)11/h2-4,9H
InChIKeyUPLLKVLWFRDUQK-UHFFFAOYSA-N
MW243.12 g/mol
LogP4.13
Rot. Bonds2

About [(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate

[(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate (PubChem CID 155653310) has the molecular formula C9H4Cl2N2S and a molecular weight of 243.12 g/mol. Its IUPAC name is [(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate.

Molecular Properties

Compound Name[(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate
PubChem CID155653310
Molecular FormulaC9H4Cl2N2S
Molecular Weight243.12 g/mol
Exact Mass241.95
IUPAC Name[(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate
SMILES[C-]#[N+]C(SC#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C9H4Cl2N2S/c1-13-9(14-5-12)6-3-2-4-7(10)8(6)11/h2-4,9H
InChIKeyUPLLKVLWFRDUQK-UHFFFAOYSA-N
XLogP4.13
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dichlorophenyl)propanenitrile
CID 69268424
3-(2,3-dichlorophenyl)butyl thiocyanate
CID 112717515
3-(2,3-dichlorophenyl)butanenitrile
CID 83639930
2-(2,3-dichlorophenyl)butanenitrile
CID 89480048
2-(2,3-dichlorophenyl)-2-ethoxyacetonitrile
CID 66071304
(2,3-dichlorophenyl)methanediamine
CID 139660481
1,2-dichloro-3-pentan-3-ylbenzene
CID 67478357
1-(2,3-dichlorophenyl)ethanamine chloride
CID 51371192
2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile
CID 82884241
2-(3-chloro-2-iodophenyl)propanenitrile
CID 122656408
2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 112500817
2-(2,3-dichlorophenyl)-2-methoxyethanamine
CID 66071961

Frequently Asked Questions

What is the IUPAC name of [(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate?
The IUPAC name of [(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate (CID 155653310) is [(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate.
What is the SMILES notation for [(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate?
The canonical SMILES for [(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate is [C-]#[N+]C(SC#N)c1cccc(Cl)c1Cl.
What is the InChIKey of [(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate?
The InChIKey is UPLLKVLWFRDUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2S/c1-13-9(14-5-12)6-3-2-4-7(10)8(6)11/h2-4,9H.
What are the key properties of [(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate?
[(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate has a molecular weight of 243.12 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate is sourced from PubChem (CID 155653310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).