(2-chloro-1-phenylethenyl) thiocyanate

C9H6ClNS — CID 174929709

IUPAC(2-chloro-1-phenylethenyl) thiocyanate
SMILESN#CSC(=CCl)c1ccccc1
InChIInChI=1S/C9H6ClNS/c10-6-9(12-7-11)8-4-2-1-3-5-8/h1-6H
InChIKeyUEIXRYJMTABUST-UHFFFAOYSA-N
MW195.67 g/mol
LogP3.44
Rot. Bonds2

About (2-chloro-1-phenylethenyl) thiocyanate

(2-chloro-1-phenylethenyl) thiocyanate (PubChem CID 174929709) has the molecular formula C9H6ClNS and a molecular weight of 195.67 g/mol. Its IUPAC name is (2-chloro-1-phenylethenyl) thiocyanate.

Molecular Properties

Compound Name(2-chloro-1-phenylethenyl) thiocyanate
PubChem CID174929709
Molecular FormulaC9H6ClNS
Molecular Weight195.67 g/mol
Exact Mass194.99
IUPAC Name(2-chloro-1-phenylethenyl) thiocyanate
SMILESN#CSC(=CCl)c1ccccc1
InChIInChI=1S/C9H6ClNS/c10-6-9(12-7-11)8-4-2-1-3-5-8/h1-6H
InChIKeyUEIXRYJMTABUST-UHFFFAOYSA-N
XLogP3.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.67
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-1-phenylethenyl) thiocyanate?
The IUPAC name of (2-chloro-1-phenylethenyl) thiocyanate (CID 174929709) is (2-chloro-1-phenylethenyl) thiocyanate.
What is the SMILES notation for (2-chloro-1-phenylethenyl) thiocyanate?
The canonical SMILES for (2-chloro-1-phenylethenyl) thiocyanate is N#CSC(=CCl)c1ccccc1.
What is the InChIKey of (2-chloro-1-phenylethenyl) thiocyanate?
The InChIKey is UEIXRYJMTABUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNS/c10-6-9(12-7-11)8-4-2-1-3-5-8/h1-6H.
What are the key properties of (2-chloro-1-phenylethenyl) thiocyanate?
(2-chloro-1-phenylethenyl) thiocyanate has a molecular weight of 195.67 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-phenylethenyl) thiocyanate is sourced from PubChem (CID 174929709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).