(1-phenyl-2-phenylsulfanylethyl) thiocyanate

C15H13NS2 — CID 91711874

IUPAC(1-phenyl-2-phenylsulfanylethyl) thiocyanate
SMILESN#CSC(CSc1ccccc1)c1ccccc1
InChIInChI=1S/C15H13NS2/c16-12-18-15(13-7-3-1-4-8-13)11-17-14-9-5-2-6-10-14/h1-10,15H,11H2
InChIKeyABQMUOYCBUJCJO-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.73
Rot. Bonds5

About (1-phenyl-2-phenylsulfanylethyl) thiocyanate

(1-phenyl-2-phenylsulfanylethyl) thiocyanate (PubChem CID 91711874) has the molecular formula C15H13NS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is (1-phenyl-2-phenylsulfanylethyl) thiocyanate.

Molecular Properties

Compound Name(1-phenyl-2-phenylsulfanylethyl) thiocyanate
PubChem CID91711874
Molecular FormulaC15H13NS2
Molecular Weight271.41 g/mol
Exact Mass271.05
IUPAC Name(1-phenyl-2-phenylsulfanylethyl) thiocyanate
SMILESN#CSC(CSc1ccccc1)c1ccccc1
InChIInChI=1S/C15H13NS2/c16-12-18-15(13-7-3-1-4-8-13)11-17-14-9-5-2-6-10-14/h1-10,15H,11H2
InChIKeyABQMUOYCBUJCJO-UHFFFAOYSA-N
XLogP4.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.73
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 (1-phenyl-2-phenylsulfanylethyl) thiocyanate?
The IUPAC name of (1-phenyl-2-phenylsulfanylethyl) thiocyanate (CID 91711874) is (1-phenyl-2-phenylsulfanylethyl) thiocyanate.
What is the SMILES notation for (1-phenyl-2-phenylsulfanylethyl) thiocyanate?
The canonical SMILES for (1-phenyl-2-phenylsulfanylethyl) thiocyanate is N#CSC(CSc1ccccc1)c1ccccc1.
What is the InChIKey of (1-phenyl-2-phenylsulfanylethyl) thiocyanate?
The InChIKey is ABQMUOYCBUJCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS2/c16-12-18-15(13-7-3-1-4-8-13)11-17-14-9-5-2-6-10-14/h1-10,15H,11H2.
What are the key properties of (1-phenyl-2-phenylsulfanylethyl) thiocyanate?
(1-phenyl-2-phenylsulfanylethyl) thiocyanate has a molecular weight of 271.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-2-phenylsulfanylethyl) thiocyanate is sourced from PubChem (CID 91711874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).