2-(3,5-dimethylphenoxy)ethyl thiocyanate

C11H13NOS — CID 11805901

IUPAC2-(3,5-dimethylphenoxy)ethyl thiocyanate
SMILESCc1cc(C)cc(OCCSC#N)c1
InChIInChI=1S/C11H13NOS/c1-9-5-10(2)7-11(6-9)13-3-4-14-8-12/h5-7H,3-4H2,1-2H3
InChIKeyNSKSPOOJQXSMEO-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.90
Rot. Bonds4

About 2-(3,5-dimethylphenoxy)ethyl thiocyanate

2-(3,5-dimethylphenoxy)ethyl thiocyanate (PubChem CID 11805901) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)ethyl thiocyanate.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)ethyl thiocyanate
PubChem CID11805901
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-(3,5-dimethylphenoxy)ethyl thiocyanate
SMILESCc1cc(C)cc(OCCSC#N)c1
InChIInChI=1S/C11H13NOS/c1-9-5-10(2)7-11(6-9)13-3-4-14-8-12/h5-7H,3-4H2,1-2H3
InChIKeyNSKSPOOJQXSMEO-UHFFFAOYSA-N
XLogP2.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)ethyl thiocyanate?
The IUPAC name of 2-(3,5-dimethylphenoxy)ethyl thiocyanate (CID 11805901) is 2-(3,5-dimethylphenoxy)ethyl thiocyanate.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)ethyl thiocyanate?
The canonical SMILES for 2-(3,5-dimethylphenoxy)ethyl thiocyanate is Cc1cc(C)cc(OCCSC#N)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)ethyl thiocyanate?
The InChIKey is NSKSPOOJQXSMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-9-5-10(2)7-11(6-9)13-3-4-14-8-12/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)ethyl thiocyanate?
2-(3,5-dimethylphenoxy)ethyl thiocyanate has a molecular weight of 207.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)ethyl thiocyanate is sourced from PubChem (CID 11805901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).