(4-phenoxyphenyl)methyl thiocyanate

C14H11NOS — CID 3056931

IUPAC(4-phenoxyphenyl)methyl thiocyanate
SMILESN#CSCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H11NOS/c15-11-17-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyHZWXKVPCNDGWFA-UHFFFAOYSA-N
MW241.31 g/mol
LogP4.19
Rot. Bonds4

About (4-phenoxyphenyl)methyl thiocyanate

(4-phenoxyphenyl)methyl thiocyanate (PubChem CID 3056931) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is (4-phenoxyphenyl)methyl thiocyanate.

Molecular Properties

Compound Name(4-phenoxyphenyl)methyl thiocyanate
PubChem CID3056931
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC Name(4-phenoxyphenyl)methyl thiocyanate
SMILESN#CSCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H11NOS/c15-11-17-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyHZWXKVPCNDGWFA-UHFFFAOYSA-N
XLogP4.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 54.19
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)methyl thiocyanate?
The IUPAC name of (4-phenoxyphenyl)methyl thiocyanate (CID 3056931) is (4-phenoxyphenyl)methyl thiocyanate.
What is the SMILES notation for (4-phenoxyphenyl)methyl thiocyanate?
The canonical SMILES for (4-phenoxyphenyl)methyl thiocyanate is N#CSCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (4-phenoxyphenyl)methyl thiocyanate?
The InChIKey is HZWXKVPCNDGWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c15-11-17-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of (4-phenoxyphenyl)methyl thiocyanate?
(4-phenoxyphenyl)methyl thiocyanate has a molecular weight of 241.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl)methyl thiocyanate is sourced from PubChem (CID 3056931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).