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

C13H9NOS — CID 2175753

IUPAC(2-naphthalen-1-yl-2-oxoethyl) thiocyanate
SMILESN#CSCC(=O)c1cccc2ccccc12
InChIInChI=1S/C13H9NOS/c14-9-16-8-13(15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8H2
InChIKeyVXWSXLFEJJRUIT-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.24
Rot. Bonds3

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

(2-naphthalen-1-yl-2-oxoethyl) thiocyanate (PubChem CID 2175753) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is (2-naphthalen-1-yl-2-oxoethyl) thiocyanate.

Molecular Properties

Compound Name(2-naphthalen-1-yl-2-oxoethyl) thiocyanate
PubChem CID2175753
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name(2-naphthalen-1-yl-2-oxoethyl) thiocyanate
SMILESN#CSCC(=O)c1cccc2ccccc12
InChIInChI=1S/C13H9NOS/c14-9-16-8-13(15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8H2
InChIKeyVXWSXLFEJJRUIT-UHFFFAOYSA-N
XLogP3.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) thiocyanate?
The IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) thiocyanate (CID 2175753) is (2-naphthalen-1-yl-2-oxoethyl) thiocyanate.
What is the SMILES notation for (2-naphthalen-1-yl-2-oxoethyl) thiocyanate?
The canonical SMILES for (2-naphthalen-1-yl-2-oxoethyl) thiocyanate is N#CSCC(=O)c1cccc2ccccc12.
What is the InChIKey of (2-naphthalen-1-yl-2-oxoethyl) thiocyanate?
The InChIKey is VXWSXLFEJJRUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c14-9-16-8-13(15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8H2.
What are the key properties of (2-naphthalen-1-yl-2-oxoethyl) thiocyanate?
(2-naphthalen-1-yl-2-oxoethyl) thiocyanate has a molecular weight of 227.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-1-yl-2-oxoethyl) thiocyanate is sourced from PubChem (CID 2175753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).