5-[iodo(phenyl)methoxy]pentyl thiocyanate

C13H16INOS — CID 129069404

IUPAC5-[iodo(phenyl)methoxy]pentyl thiocyanate
SMILESN#CSCCCCCOC(I)c1ccccc1
InChIInChI=1S/C13H16INOS/c14-13(12-7-3-1-4-8-12)16-9-5-2-6-10-17-11-15/h1,3-4,7-8,13H,2,5-6,9-10H2
InChIKeyKEXDVJLTDDZJGS-UHFFFAOYSA-N
MW361.25 g/mol
LogP4.52
Rot. Bonds8

About 5-[iodo(phenyl)methoxy]pentyl thiocyanate

5-[iodo(phenyl)methoxy]pentyl thiocyanate (PubChem CID 129069404) has the molecular formula C13H16INOS and a molecular weight of 361.25 g/mol. Its IUPAC name is 5-[iodo(phenyl)methoxy]pentyl thiocyanate.

Molecular Properties

Compound Name5-[iodo(phenyl)methoxy]pentyl thiocyanate
PubChem CID129069404
Molecular FormulaC13H16INOS
Molecular Weight361.25 g/mol
Exact Mass361.00
IUPAC Name5-[iodo(phenyl)methoxy]pentyl thiocyanate
SMILESN#CSCCCCCOC(I)c1ccccc1
InChIInChI=1S/C13H16INOS/c14-13(12-7-3-1-4-8-12)16-9-5-2-6-10-17-11-15/h1,3-4,7-8,13H,2,5-6,9-10H2
InChIKeyKEXDVJLTDDZJGS-UHFFFAOYSA-N
XLogP4.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-phenylmethoxyhexyl thiocyanate
CID 129069432
(2-methoxy-2-phenylethyl) thiocyanate
CID 150744738
3-heptoxy-3-phenylpropanenitrile
CID 115002608
3-hexoxy-3-phenylpropanenitrile
CID 115002769
5-(1-phenylethoxy)pentanenitrile
CID 55136374
3-(2-chlorophenoxy)propyl thiocyanate
CID 2227599
3-pentoxy-3-phenylpropanenitrile
CID 67356986
2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate
CID 15153830
12-thiocyanatododecyl acetate
CID 129069437
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
didecoxymethylbenzene
CID 150039155
1-pentoxyethylbenzene;hydrate
CID 174634303

Frequently Asked Questions

What is the IUPAC name of 5-[iodo(phenyl)methoxy]pentyl thiocyanate?
The IUPAC name of 5-[iodo(phenyl)methoxy]pentyl thiocyanate (CID 129069404) is 5-[iodo(phenyl)methoxy]pentyl thiocyanate.
What is the SMILES notation for 5-[iodo(phenyl)methoxy]pentyl thiocyanate?
The canonical SMILES for 5-[iodo(phenyl)methoxy]pentyl thiocyanate is N#CSCCCCCOC(I)c1ccccc1.
What is the InChIKey of 5-[iodo(phenyl)methoxy]pentyl thiocyanate?
The InChIKey is KEXDVJLTDDZJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INOS/c14-13(12-7-3-1-4-8-12)16-9-5-2-6-10-17-11-15/h1,3-4,7-8,13H,2,5-6,9-10H2.
What are the key properties of 5-[iodo(phenyl)methoxy]pentyl thiocyanate?
5-[iodo(phenyl)methoxy]pentyl thiocyanate has a molecular weight of 361.25 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[iodo(phenyl)methoxy]pentyl thiocyanate is sourced from PubChem (CID 129069404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).