3-(4-propan-2-yloxyphenyl)pentyl thiocyanate

C15H21NOS — CID 112718669

IUPAC3-(4-propan-2-yloxyphenyl)pentyl thiocyanate
SMILESCCC(CCSC#N)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H21NOS/c1-4-13(9-10-18-11-16)14-5-7-15(8-6-14)17-12(2)3/h5-8,12-13H,4,9-10H2,1-3H3
InChIKeyRCBYLGDRMGAIDG-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.57
Rot. Bonds7

About 3-(4-propan-2-yloxyphenyl)pentyl thiocyanate

3-(4-propan-2-yloxyphenyl)pentyl thiocyanate (PubChem CID 112718669) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-(4-propan-2-yloxyphenyl)pentyl thiocyanate.

Molecular Properties

Compound Name3-(4-propan-2-yloxyphenyl)pentyl thiocyanate
PubChem CID112718669
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-(4-propan-2-yloxyphenyl)pentyl thiocyanate
SMILESCCC(CCSC#N)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H21NOS/c1-4-13(9-10-18-11-16)14-5-7-15(8-6-14)17-12(2)3/h5-8,12-13H,4,9-10H2,1-3H3
InChIKeyRCBYLGDRMGAIDG-UHFFFAOYSA-N
XLogP4.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.57
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

1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
3-(4-phenoxyphenyl)butyl thiocyanate
CID 112719261
3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate
CID 112719526
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile
CID 116853805
3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile
CID 79116482
3-(4-fluorophenyl)butyl thiocyanate
CID 112718460
1-(1-bromobutyl)-4-propan-2-yloxybenzene
CID 63441208
1-(4-propan-2-yloxyphenyl)butan-1-ol
CID 22486858
1-(1-cyclohexylethoxy)-4-pentan-3-ylbenzene
CID 176831557
2-butan-2-ylsulfanyl-N-methyl-1-(4-propan-2-yloxyphenyl)ethanamine
CID 64613215
N,2-dimethyl-1-(4-propan-2-yloxyphenyl)butan-1-amine
CID 43485559

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxyphenyl)pentyl thiocyanate?
The IUPAC name of 3-(4-propan-2-yloxyphenyl)pentyl thiocyanate (CID 112718669) is 3-(4-propan-2-yloxyphenyl)pentyl thiocyanate.
What is the SMILES notation for 3-(4-propan-2-yloxyphenyl)pentyl thiocyanate?
The canonical SMILES for 3-(4-propan-2-yloxyphenyl)pentyl thiocyanate is CCC(CCSC#N)c1ccc(OC(C)C)cc1.
What is the InChIKey of 3-(4-propan-2-yloxyphenyl)pentyl thiocyanate?
The InChIKey is RCBYLGDRMGAIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-4-13(9-10-18-11-16)14-5-7-15(8-6-14)17-12(2)3/h5-8,12-13H,4,9-10H2,1-3H3.
What are the key properties of 3-(4-propan-2-yloxyphenyl)pentyl thiocyanate?
3-(4-propan-2-yloxyphenyl)pentyl thiocyanate has a molecular weight of 263.41 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxyphenyl)pentyl thiocyanate is sourced from PubChem (CID 112718669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).