[3-(4-ethylphenyl)-2-methylpropyl] thiocyanate

C13H17NS — CID 112717239

IUPAC[3-(4-ethylphenyl)-2-methylpropyl] thiocyanate
SMILESCCc1ccc(CC(C)CSC#N)cc1
InChIInChI=1S/C13H17NS/c1-3-12-4-6-13(7-5-12)8-11(2)9-15-10-14/h4-7,11H,3,8-9H2,1-2H3
InChIKeyIUUUEEQCOVKYJW-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.64
Rot. Bonds5

About [3-(4-ethylphenyl)-2-methylpropyl] thiocyanate

[3-(4-ethylphenyl)-2-methylpropyl] thiocyanate (PubChem CID 112717239) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-2-methylpropyl] thiocyanate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-2-methylpropyl] thiocyanate
PubChem CID112717239
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name[3-(4-ethylphenyl)-2-methylpropyl] thiocyanate
SMILESCCc1ccc(CC(C)CSC#N)cc1
InChIInChI=1S/C13H17NS/c1-3-12-4-6-13(7-5-12)8-11(2)9-15-10-14/h4-7,11H,3,8-9H2,1-2H3
InChIKeyIUUUEEQCOVKYJW-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719072
2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile
CID 116931635
2-(4-ethylphenyl)ethyl thiocyanate
CID 143396428
[3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate
CID 112718833
[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
CID 112718520
1-ethyl-4-(2-methylpropyl)benzene;methane;propane
CID 154659572
3-(4-ethylphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 62528904
[3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate
CID 112718573
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
3-(2,5-diethylphenyl)butyl thiocyanate
CID 112717069
1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene
CID 86002723
1,4-diethylbenzene;ethane
CID 91207141

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-2-methylpropyl] thiocyanate?
The IUPAC name of [3-(4-ethylphenyl)-2-methylpropyl] thiocyanate (CID 112717239) is [3-(4-ethylphenyl)-2-methylpropyl] thiocyanate.
What is the SMILES notation for [3-(4-ethylphenyl)-2-methylpropyl] thiocyanate?
The canonical SMILES for [3-(4-ethylphenyl)-2-methylpropyl] thiocyanate is CCc1ccc(CC(C)CSC#N)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-2-methylpropyl] thiocyanate?
The InChIKey is IUUUEEQCOVKYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-3-12-4-6-13(7-5-12)8-11(2)9-15-10-14/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of [3-(4-ethylphenyl)-2-methylpropyl] thiocyanate?
[3-(4-ethylphenyl)-2-methylpropyl] thiocyanate has a molecular weight of 219.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-2-methylpropyl] thiocyanate is sourced from PubChem (CID 112717239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).