phenyl thiocyanate

C7H5NS — CID 21357

IUPACphenyl thiocyanate
SMILESN#CSc1ccccc1
InChIInChI=1S/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H
InChIKeyYXCDJKQYFBEAOU-UHFFFAOYSA-N
MW135.19 g/mol
LogP2.26
Rot. Bonds1

About phenyl thiocyanate

phenyl thiocyanate (PubChem CID 21357) has the molecular formula C7H5NS and a molecular weight of 135.19 g/mol. Its IUPAC name is phenyl thiocyanate.

Molecular Properties

Compound Namephenyl thiocyanate
PubChem CID21357
Molecular FormulaC7H5NS
Molecular Weight135.19 g/mol
Exact Mass135.01
IUPAC Namephenyl thiocyanate
SMILESN#CSc1ccccc1
InChIInChI=1S/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H
InChIKeyYXCDJKQYFBEAOU-UHFFFAOYSA-N
XLogP2.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 52.26
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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Related Compounds

Thiophenol
CID 7969
Thioanisole
CID 7520
Diphenyl sulfide
CID 8766
Sodium benzenethiolate
CID 4110039
Phenyl Vinyl Sulfide
CID 74572
(Ethylthio)benzene
CID 12144
(Phenylthio)acetonitrile
CID 78891
Phenyl propyl sulfide
CID 13407
Azidomethyl Phenyl Sulfide
CID 11789569
Chloromethyl phenyl sulphide
CID 81623
1-Fluoro-4-(methylthio)benzene
CID 3083565
(4-Fluorophenylthio)acetonitrile
CID 581375

Frequently Asked Questions

What is the IUPAC name of phenyl thiocyanate?
The IUPAC name of phenyl thiocyanate (CID 21357) is phenyl thiocyanate.
What is the SMILES notation for phenyl thiocyanate?
The canonical SMILES for phenyl thiocyanate is N#CSc1ccccc1.
What is the InChIKey of phenyl thiocyanate?
The InChIKey is YXCDJKQYFBEAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H.
What are the key properties of phenyl thiocyanate?
phenyl thiocyanate has a molecular weight of 135.19 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl thiocyanate is sourced from PubChem (CID 21357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).