3-(2,5-diethylphenyl)butyl thiocyanate

C15H21NS — CID 112717069

IUPAC3-(2,5-diethylphenyl)butyl thiocyanate
SMILESCCc1ccc(CC)c(C(C)CCSC#N)c1
InChIInChI=1S/C15H21NS/c1-4-13-6-7-14(5-2)15(10-13)12(3)8-9-17-11-16/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyBQBXYAMQTVVFGK-UHFFFAOYSA-N
MW247.41 g/mol
LogP4.52
Rot. Bonds6

About 3-(2,5-diethylphenyl)butyl thiocyanate

3-(2,5-diethylphenyl)butyl thiocyanate (PubChem CID 112717069) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 3-(2,5-diethylphenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(2,5-diethylphenyl)butyl thiocyanate
PubChem CID112717069
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name3-(2,5-diethylphenyl)butyl thiocyanate
SMILESCCc1ccc(CC)c(C(C)CCSC#N)c1
InChIInChI=1S/C15H21NS/c1-4-13-6-7-14(5-2)15(10-13)12(3)8-9-17-11-16/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyBQBXYAMQTVVFGK-UHFFFAOYSA-N
XLogP4.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propylphenyl)butyl thiocyanate
CID 112717122
3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate
CID 112718719
3-(4-hydroxy-2-methylphenyl)butyl thiocyanate
CID 112717332
2-(difluoromethyl)-1,4-diethylbenzene
CID 143346890
2-(4-ethylphenyl)ethyl thiocyanate
CID 143396428
3-(2,3-dichlorophenyl)butyl thiocyanate
CID 112717515
1-amino-4-(2,5-diethylphenyl)pentan-2-ol
CID 83921003
5-amino-2-(2,5-diethylphenyl)octan-4-ol
CID 83921005
3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate
CID 112717036
2-(1-chloro-2-propylpentyl)-1,4-diethylbenzene
CID 82987639
1-(2,5-diethylphenyl)decan-1-amine
CID 65448585

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diethylphenyl)butyl thiocyanate?
The IUPAC name of 3-(2,5-diethylphenyl)butyl thiocyanate (CID 112717069) is 3-(2,5-diethylphenyl)butyl thiocyanate.
What is the SMILES notation for 3-(2,5-diethylphenyl)butyl thiocyanate?
The canonical SMILES for 3-(2,5-diethylphenyl)butyl thiocyanate is CCc1ccc(CC)c(C(C)CCSC#N)c1.
What is the InChIKey of 3-(2,5-diethylphenyl)butyl thiocyanate?
The InChIKey is BQBXYAMQTVVFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-4-13-6-7-14(5-2)15(10-13)12(3)8-9-17-11-16/h6-7,10,12H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(2,5-diethylphenyl)butyl thiocyanate?
3-(2,5-diethylphenyl)butyl thiocyanate has a molecular weight of 247.41 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diethylphenyl)butyl thiocyanate is sourced from PubChem (CID 112717069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).