6-phenylmethoxyhexyl thiocyanate

C14H19NOS — CID 129069432

IUPAC6-phenylmethoxyhexyl thiocyanate
SMILESN#CSCCCCCCOCc1ccccc1
InChIInChI=1S/C14H19NOS/c15-13-17-11-7-2-1-6-10-16-12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyYWNUHKDOFBAKOU-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.98
Rot. Bonds9

About 6-phenylmethoxyhexyl thiocyanate

6-phenylmethoxyhexyl thiocyanate (PubChem CID 129069432) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 6-phenylmethoxyhexyl thiocyanate.

Molecular Properties

Compound Name6-phenylmethoxyhexyl thiocyanate
PubChem CID129069432
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name6-phenylmethoxyhexyl thiocyanate
SMILESN#CSCCCCCCOCc1ccccc1
InChIInChI=1S/C14H19NOS/c15-13-17-11-7-2-1-6-10-16-12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyYWNUHKDOFBAKOU-UHFFFAOYSA-N
XLogP3.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.98
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

5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
tridec-12-ynoxymethylbenzene
CID 87241604
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
5-[iodo(phenyl)methoxy]pentyl thiocyanate
CID 129069404
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
tris(8-phenylmethoxyoctyl)borane
CID 102473578
azane;hexoxymethylbenzene
CID 174805489
(9-bromo-9,9-dideuteriononoxy)methylbenzene
CID 162744112

Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxyhexyl thiocyanate?
The IUPAC name of 6-phenylmethoxyhexyl thiocyanate (CID 129069432) is 6-phenylmethoxyhexyl thiocyanate.
What is the SMILES notation for 6-phenylmethoxyhexyl thiocyanate?
The canonical SMILES for 6-phenylmethoxyhexyl thiocyanate is N#CSCCCCCCOCc1ccccc1.
What is the InChIKey of 6-phenylmethoxyhexyl thiocyanate?
The InChIKey is YWNUHKDOFBAKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c15-13-17-11-7-2-1-6-10-16-12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of 6-phenylmethoxyhexyl thiocyanate?
6-phenylmethoxyhexyl thiocyanate has a molecular weight of 249.38 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxyhexyl thiocyanate is sourced from PubChem (CID 129069432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).