3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate

C17H25NOS — CID 112719312

IUPAC3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate
SMILESCCOc1cc(C)c(C(CC)CCSC#N)c(C)c1C
InChIInChI=1S/C17H25NOS/c1-6-15(8-9-20-11-18)17-12(3)10-16(19-7-2)13(4)14(17)5/h10,15H,6-9H2,1-5H3
InChIKeyZSLDLOFFEOJXSR-UHFFFAOYSA-N
MW291.46 g/mol
LogP5.11
Rot. Bonds7

About 3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate

3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate (PubChem CID 112719312) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate.

Molecular Properties

Compound Name3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate
PubChem CID112719312
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate
SMILESCCOc1cc(C)c(C(CC)CCSC#N)c(C)c1C
InChIInChI=1S/C17H25NOS/c1-6-15(8-9-20-11-18)17-12(3)10-16(19-7-2)13(4)14(17)5/h10,15H,6-9H2,1-5H3
InChIKeyZSLDLOFFEOJXSR-UHFFFAOYSA-N
XLogP5.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.46
LogP ≤ 55.11
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-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentyl thiocyanate
CID 112719172
3-(2,3,6-trimethyl-4-propoxyphenyl)butyl thiocyanate
CID 112719322
3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate
CID 112719427
4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene
CID 83939415
5-(4-ethoxy-2,3,6-trimethylphenyl)hexan-2-amine
CID 83939473
4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol
CID 83939525
3-(2-methoxy-6-methylphenyl)pentyl thiocyanate
CID 112717425
1-(4-ethoxy-2,3,6-trimethylphenyl)butan-1-amine
CID 82552633
3-(2-methoxy-5-methylphenyl)pentyl thiocyanate
CID 112718692
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate
CID 112719633
6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one
CID 83939309

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate?
The IUPAC name of 3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate (CID 112719312) is 3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate.
What is the SMILES notation for 3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate?
The canonical SMILES for 3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate is CCOc1cc(C)c(C(CC)CCSC#N)c(C)c1C.
What is the InChIKey of 3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate?
The InChIKey is ZSLDLOFFEOJXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-6-15(8-9-20-11-18)17-12(3)10-16(19-7-2)13(4)14(17)5/h10,15H,6-9H2,1-5H3.
What are the key properties of 3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate?
3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate has a molecular weight of 291.46 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate is sourced from PubChem (CID 112719312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).