3-(4-phenoxyphenyl)butyl thiocyanate

C17H17NOS — CID 112719261

IUPAC3-(4-phenoxyphenyl)butyl thiocyanate
SMILESCC(CCSC#N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H17NOS/c1-14(11-12-20-13-18)15-7-9-17(10-8-15)19-16-5-3-2-4-6-16/h2-10,14H,11-12H2,1H3
InChIKeyQRTQTAIYAXMAAO-UHFFFAOYSA-N
MW283.40 g/mol
LogP5.19
Rot. Bonds6

About 3-(4-phenoxyphenyl)butyl thiocyanate

3-(4-phenoxyphenyl)butyl thiocyanate (PubChem CID 112719261) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)butyl thiocyanate
PubChem CID112719261
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name3-(4-phenoxyphenyl)butyl thiocyanate
SMILESCC(CCSC#N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H17NOS/c1-14(11-12-20-13-18)15-7-9-17(10-8-15)19-16-5-3-2-4-6-16/h2-10,14H,11-12H2,1H3
InChIKeyQRTQTAIYAXMAAO-UHFFFAOYSA-N
XLogP5.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate
CID 112719113
3-(4-fluorophenyl)butyl thiocyanate
CID 112718460
3-(4-nitrophenyl)butyl thiocyanate
CID 112717782
2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
CID 112717744
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate
CID 112717036
3-(4-phenoxyphenyl)butanethioamide
CID 83938971
1-(1-chloroethyl)-4-phenoxybenzene
CID 18342950
2-hydroxy-2-(4-phenoxyphenyl)acetonitrile
CID 11436051
4-(4-phenylmethoxyphenyl)pentanenitrile
CID 83932950

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)butyl thiocyanate?
The IUPAC name of 3-(4-phenoxyphenyl)butyl thiocyanate (CID 112719261) is 3-(4-phenoxyphenyl)butyl thiocyanate.
What is the SMILES notation for 3-(4-phenoxyphenyl)butyl thiocyanate?
The canonical SMILES for 3-(4-phenoxyphenyl)butyl thiocyanate is CC(CCSC#N)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)butyl thiocyanate?
The InChIKey is QRTQTAIYAXMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-14(11-12-20-13-18)15-7-9-17(10-8-15)19-16-5-3-2-4-6-16/h2-10,14H,11-12H2,1H3.
What are the key properties of 3-(4-phenoxyphenyl)butyl thiocyanate?
3-(4-phenoxyphenyl)butyl thiocyanate has a molecular weight of 283.40 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)butyl thiocyanate is sourced from PubChem (CID 112719261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).