(4-phenoxyphenyl) thiocyanate

C13H9NOS — CID 155935469

IUPAC(4-phenoxyphenyl) thiocyanate
SMILESN#CSc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C13H9NOS/c14-10-16-13-8-6-12(7-9-13)15-11-4-2-1-3-5-11/h1-9H
InChIKeyLXKQFMPPPAWWRZ-UHFFFAOYSA-N
MW227.29 g/mol
LogP4.05
Rot. Bonds3

About (4-phenoxyphenyl) thiocyanate

(4-phenoxyphenyl) thiocyanate (PubChem CID 155935469) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is (4-phenoxyphenyl) thiocyanate.

Molecular Properties

Compound Name(4-phenoxyphenyl) thiocyanate
PubChem CID155935469
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name(4-phenoxyphenyl) thiocyanate
SMILESN#CSc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C13H9NOS/c14-10-16-13-8-6-12(7-9-13)15-11-4-2-1-3-5-11/h1-9H
InChIKeyLXKQFMPPPAWWRZ-UHFFFAOYSA-N
XLogP4.05
TPSA33.02 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 ≤ 54.05
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 (4-phenoxyphenyl) thiocyanate?
The IUPAC name of (4-phenoxyphenyl) thiocyanate (CID 155935469) is (4-phenoxyphenyl) thiocyanate.
What is the SMILES notation for (4-phenoxyphenyl) thiocyanate?
The canonical SMILES for (4-phenoxyphenyl) thiocyanate is N#CSc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (4-phenoxyphenyl) thiocyanate?
The InChIKey is LXKQFMPPPAWWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c14-10-16-13-8-6-12(7-9-13)15-11-4-2-1-3-5-11/h1-9H.
What are the key properties of (4-phenoxyphenyl) thiocyanate?
(4-phenoxyphenyl) thiocyanate has a molecular weight of 227.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) thiocyanate is sourced from PubChem (CID 155935469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).