3-(2-methoxy-5-methylphenyl)pentyl thiocyanate

C14H19NOS — CID 112718692

IUPAC3-(2-methoxy-5-methylphenyl)pentyl thiocyanate
SMILESCCC(CCSC#N)c1cc(C)ccc1OC
InChIInChI=1S/C14H19NOS/c1-4-12(7-8-17-10-15)13-9-11(2)5-6-14(13)16-3/h5-6,9,12H,4,7-8H2,1-3H3
InChIKeyBURRVEULGZDJKY-UHFFFAOYSA-N
MW249.38 g/mol
LogP4.10
Rot. Bonds6

About 3-(2-methoxy-5-methylphenyl)pentyl thiocyanate

3-(2-methoxy-5-methylphenyl)pentyl thiocyanate (PubChem CID 112718692) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)pentyl thiocyanate.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)pentyl thiocyanate
PubChem CID112718692
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-(2-methoxy-5-methylphenyl)pentyl thiocyanate
SMILESCCC(CCSC#N)c1cc(C)ccc1OC
InChIInChI=1S/C14H19NOS/c1-4-12(7-8-17-10-15)13-9-11(2)5-6-14(13)16-3/h5-6,9,12H,4,7-8H2,1-3H3
InChIKeyBURRVEULGZDJKY-UHFFFAOYSA-N
XLogP4.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 54.10
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-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate
CID 112719633
3-(2-methoxy-6-methylphenyl)pentyl thiocyanate
CID 112717425
4-amino-4-(2-methoxy-5-methylphenyl)butanenitrile
CID 116939962
3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate
CID 112719526
(1R)-1-(2-methoxy-5-methylphenyl)butan-1-amine
CID 55278250
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
1-(2-methoxy-5-methylphenyl)pentan-1-ol
CID 61080930
2-butan-2-ylsulfanyl-1-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 64612602
3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile
CID 116955091
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentyl thiocyanate
CID 112719172
1-(2-methoxy-5-methylphenyl)-N-methylbutan-1-amine
CID 43626227
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)pentyl thiocyanate?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)pentyl thiocyanate (CID 112718692) is 3-(2-methoxy-5-methylphenyl)pentyl thiocyanate.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)pentyl thiocyanate?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)pentyl thiocyanate is CCC(CCSC#N)c1cc(C)ccc1OC.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)pentyl thiocyanate?
The InChIKey is BURRVEULGZDJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-4-12(7-8-17-10-15)13-9-11(2)5-6-14(13)16-3/h5-6,9,12H,4,7-8H2,1-3H3.
What are the key properties of 3-(2-methoxy-5-methylphenyl)pentyl thiocyanate?
3-(2-methoxy-5-methylphenyl)pentyl thiocyanate has a molecular weight of 249.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)pentyl thiocyanate is sourced from PubChem (CID 112718692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).