2-(4-phenoxyphenyl)sulfanylethyl thiocyanate

C15H13NOS2 — CID 10779667

IUPAC2-(4-phenoxyphenyl)sulfanylethyl thiocyanate
SMILESN#CSCCSc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H13NOS2/c16-12-18-10-11-19-15-8-6-14(7-9-15)17-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyVNYDSGRHBCWFED-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.79
Rot. Bonds6

About 2-(4-phenoxyphenyl)sulfanylethyl thiocyanate

2-(4-phenoxyphenyl)sulfanylethyl thiocyanate (PubChem CID 10779667) has the molecular formula C15H13NOS2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)sulfanylethyl thiocyanate.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)sulfanylethyl thiocyanate
PubChem CID10779667
Molecular FormulaC15H13NOS2
Molecular Weight287.41 g/mol
Exact Mass287.04
IUPAC Name2-(4-phenoxyphenyl)sulfanylethyl thiocyanate
SMILESN#CSCCSc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H13NOS2/c16-12-18-10-11-19-15-8-6-14(7-9-15)17-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyVNYDSGRHBCWFED-UHFFFAOYSA-N
XLogP4.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)sulfanylethyl thiocyanate?
The IUPAC name of 2-(4-phenoxyphenyl)sulfanylethyl thiocyanate (CID 10779667) is 2-(4-phenoxyphenyl)sulfanylethyl thiocyanate.
What is the SMILES notation for 2-(4-phenoxyphenyl)sulfanylethyl thiocyanate?
The canonical SMILES for 2-(4-phenoxyphenyl)sulfanylethyl thiocyanate is N#CSCCSc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(4-phenoxyphenyl)sulfanylethyl thiocyanate?
The InChIKey is VNYDSGRHBCWFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS2/c16-12-18-10-11-19-15-8-6-14(7-9-15)17-13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 2-(4-phenoxyphenyl)sulfanylethyl thiocyanate?
2-(4-phenoxyphenyl)sulfanylethyl thiocyanate has a molecular weight of 287.41 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)sulfanylethyl thiocyanate is sourced from PubChem (CID 10779667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).