(2-carbonochloridoyl-4-chlorophenyl) thiocyanate

C8H3Cl2NOS — CID 88721505

IUPAC(2-carbonochloridoyl-4-chlorophenyl) thiocyanate
SMILESN#CSc1ccc(Cl)cc1C(=O)Cl
InChIInChI=1S/C8H3Cl2NOS/c9-5-1-2-7(13-4-11)6(3-5)8(10)12/h1-3H
InChIKeyFJFZQVCASZJCSR-UHFFFAOYSA-N
MW232.09 g/mol
LogP3.29
Rot. Bonds2

About (2-carbonochloridoyl-4-chlorophenyl) thiocyanate

(2-carbonochloridoyl-4-chlorophenyl) thiocyanate (PubChem CID 88721505) has the molecular formula C8H3Cl2NOS and a molecular weight of 232.09 g/mol. Its IUPAC name is (2-carbonochloridoyl-4-chlorophenyl) thiocyanate.

Molecular Properties

Compound Name(2-carbonochloridoyl-4-chlorophenyl) thiocyanate
PubChem CID88721505
Molecular FormulaC8H3Cl2NOS
Molecular Weight232.09 g/mol
Exact Mass230.93
IUPAC Name(2-carbonochloridoyl-4-chlorophenyl) thiocyanate
SMILESN#CSc1ccc(Cl)cc1C(=O)Cl
InChIInChI=1S/C8H3Cl2NOS/c9-5-1-2-7(13-4-11)6(3-5)8(10)12/h1-3H
InChIKeyFJFZQVCASZJCSR-UHFFFAOYSA-N
XLogP3.29
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.09
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluorobenzoyl chloride
CID 2773604
2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride
CID 14812487
S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate
CID 88777718
2,5-dichloro-N-(2-cyanopropan-2-yl)benzamide
CID 60968665
3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
CID 43157311
3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919377
2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
5-chloro-2-(2,3,5-trichlorophenyl)benzoyl chloride
CID 118845592
2-(2,4-dichlorophenyl)benzoyl chloride
CID 171785287
1-(5-chloro-2-propan-2-ylsulfanylphenyl)ethanone
CID 82264831
2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
CID 61312210
2,5-dichloro-N-(1-cyanoethyl)benzamide
CID 61121833

Frequently Asked Questions

What is the IUPAC name of (2-carbonochloridoyl-4-chlorophenyl) thiocyanate?
The IUPAC name of (2-carbonochloridoyl-4-chlorophenyl) thiocyanate (CID 88721505) is (2-carbonochloridoyl-4-chlorophenyl) thiocyanate.
What is the SMILES notation for (2-carbonochloridoyl-4-chlorophenyl) thiocyanate?
The canonical SMILES for (2-carbonochloridoyl-4-chlorophenyl) thiocyanate is N#CSc1ccc(Cl)cc1C(=O)Cl.
What is the InChIKey of (2-carbonochloridoyl-4-chlorophenyl) thiocyanate?
The InChIKey is FJFZQVCASZJCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2NOS/c9-5-1-2-7(13-4-11)6(3-5)8(10)12/h1-3H.
What are the key properties of (2-carbonochloridoyl-4-chlorophenyl) thiocyanate?
(2-carbonochloridoyl-4-chlorophenyl) thiocyanate has a molecular weight of 232.09 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbonochloridoyl-4-chlorophenyl) thiocyanate is sourced from PubChem (CID 88721505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).