2-(4-ethylphenyl)ethyl thiocyanate

C11H13NS — CID 143396428

IUPAC2-(4-ethylphenyl)ethyl thiocyanate
SMILESCCc1ccc(CCSC#N)cc1
InChIInChI=1S/C11H13NS/c1-2-10-3-5-11(6-4-10)7-8-13-9-12/h3-6H,2,7-8H2,1H3
InChIKeyZXOXIDVACJBACG-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-ethylphenyl)ethyl thiocyanate

2-(4-ethylphenyl)ethyl thiocyanate (PubChem CID 143396428) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-(4-ethylphenyl)ethyl thiocyanate.

Molecular Properties

Compound Name2-(4-ethylphenyl)ethyl thiocyanate
PubChem CID143396428
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name2-(4-ethylphenyl)ethyl thiocyanate
SMILESCCc1ccc(CCSC#N)cc1
InChIInChI=1S/C11H13NS/c1-2-10-3-5-11(6-4-10)7-8-13-9-12/h3-6H,2,7-8H2,1H3
InChIKeyZXOXIDVACJBACG-UHFFFAOYSA-N
XLogP3.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)ethyl thiocyanate?
The IUPAC name of 2-(4-ethylphenyl)ethyl thiocyanate (CID 143396428) is 2-(4-ethylphenyl)ethyl thiocyanate.
What is the SMILES notation for 2-(4-ethylphenyl)ethyl thiocyanate?
The canonical SMILES for 2-(4-ethylphenyl)ethyl thiocyanate is CCc1ccc(CCSC#N)cc1.
What is the InChIKey of 2-(4-ethylphenyl)ethyl thiocyanate?
The InChIKey is ZXOXIDVACJBACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-2-10-3-5-11(6-4-10)7-8-13-9-12/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-(4-ethylphenyl)ethyl thiocyanate?
2-(4-ethylphenyl)ethyl thiocyanate has a molecular weight of 191.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)ethyl thiocyanate is sourced from PubChem (CID 143396428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).