(1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate

C13H7Cl2NOS — CID 54403639

IUPAC(1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate
SMILESN#CSC(Cl)(Cl)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H7Cl2NOS/c14-13(15,18-8-16)12(17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
InChIKeyVPDZFCHSTUGPGX-UHFFFAOYSA-N
MW296.18 g/mol
LogP4.37
Rot. Bonds3

About (1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate

(1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate (PubChem CID 54403639) has the molecular formula C13H7Cl2NOS and a molecular weight of 296.18 g/mol. Its IUPAC name is (1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate.

Molecular Properties

Compound Name(1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate
PubChem CID54403639
Molecular FormulaC13H7Cl2NOS
Molecular Weight296.18 g/mol
Exact Mass294.96
IUPAC Name(1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate
SMILESN#CSC(Cl)(Cl)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H7Cl2NOS/c14-13(15,18-8-16)12(17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
InChIKeyVPDZFCHSTUGPGX-UHFFFAOYSA-N
XLogP4.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-Naphthoylmethyl thiocyanate
CID 97110
2-(1-Naphthyl)-2-oxoethyl thiocyanate
CID 2175753
2-Chlorophenalen-1-one
CID 12262319
2-Chloro-1-(naphthalen-2-yl)ethan-1-one
CID 12587404
Dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
CID 3663775
Dichlor-1.4-anthrachinon
CID 10869572
Ethanone, 2,2-dichloro-1-(2-naphthalenyl)-
CID 11128375
2-(4-Chlorobutyryl)naphthalene
CID 12287559
2-(Naphthalen-2-yl)-2-oxoacetyl chloride
CID 19347531
3-Chlorophenanthrenchinon
CID 23205839
Dichlorphenanthrenchinon
CID 129644882
1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate
CID 93936

Frequently Asked Questions

What is the IUPAC name of (1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate?
The IUPAC name of (1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate (CID 54403639) is (1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate.
What is the SMILES notation for (1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate?
The canonical SMILES for (1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate is N#CSC(Cl)(Cl)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate?
The InChIKey is VPDZFCHSTUGPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NOS/c14-13(15,18-8-16)12(17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H.
What are the key properties of (1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate?
(1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate has a molecular weight of 296.18 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dichloro-2-naphthalen-2-yl-2-oxoethyl) thiocyanate is sourced from PubChem (CID 54403639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).