3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate

C17H25NOS — CID 112719526

IUPAC3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate
SMILESCCCOc1ccc(C(CC)CCSC#N)c(CC)c1
InChIInChI=1S/C17H25NOS/c1-4-10-19-16-7-8-17(15(6-3)12-16)14(5-2)9-11-20-13-18/h7-8,12,14H,4-6,9-11H2,1-3H3
InChIKeyQYYFWUDEGSSHFQ-UHFFFAOYSA-N
MW291.46 g/mol
LogP5.14
Rot. Bonds9

About 3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate

3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate (PubChem CID 112719526) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate.

Molecular Properties

Compound Name3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate
PubChem CID112719526
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate
SMILESCCCOc1ccc(C(CC)CCSC#N)c(CC)c1
InChIInChI=1S/C17H25NOS/c1-4-10-19-16-7-8-17(15(6-3)12-16)14(5-2)9-11-20-13-18/h7-8,12,14H,4-6,9-11H2,1-3H3
InChIKeyQYYFWUDEGSSHFQ-UHFFFAOYSA-N
XLogP5.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.46
LogP ≤ 55.14
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-ethyl-4-methoxyphenyl)butyl thiocyanate
CID 112719500
3-(4-propan-2-yloxyphenyl)pentyl thiocyanate
CID 112718669
3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate
CID 112719427
5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol
CID 83941886
2-[2-(2-ethyl-4-propoxyphenyl)propyl]propane-1,3-diamine
CID 83941785
4-(4-ethoxy-2-ethylphenyl)pentanenitrile
CID 83941706
4-[2-(2-ethyl-4-propoxyphenyl)propyl]-2H-triazole
CID 112719530
3-(2,3,6-trimethyl-4-propoxyphenyl)butyl thiocyanate
CID 112719322
3-(2,5-diethylphenyl)butyl thiocyanate
CID 112717069
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentyl thiocyanate
CID 112719172
1-(2,4-dipropoxyphenyl)butan-1-amine
CID 82551376
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate?
The IUPAC name of 3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate (CID 112719526) is 3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate.
What is the SMILES notation for 3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate?
The canonical SMILES for 3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate is CCCOc1ccc(C(CC)CCSC#N)c(CC)c1.
What is the InChIKey of 3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate?
The InChIKey is QYYFWUDEGSSHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-4-10-19-16-7-8-17(15(6-3)12-16)14(5-2)9-11-20-13-18/h7-8,12,14H,4-6,9-11H2,1-3H3.
What are the key properties of 3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate?
3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate has a molecular weight of 291.46 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate is sourced from PubChem (CID 112719526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).