[2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate

C11H11NO3S — CID 596635

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate
SMILESCOc1ccc(C(=O)CSC#N)cc1OC
InChIInChI=1S/C11H11NO3S/c1-14-10-4-3-8(5-11(10)15-2)9(13)6-16-7-12/h3-5H,6H2,1-2H3
InChIKeyWAIJFLLFDYMRFP-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.10
Rot. Bonds5

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate (PubChem CID 596635) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate
PubChem CID596635
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate
SMILESCOc1ccc(C(=O)CSC#N)cc1OC
InChIInChI=1S/C11H11NO3S/c1-14-10-4-3-8(5-11(10)15-2)9(13)6-16-7-12/h3-5H,6H2,1-2H3
InChIKeyWAIJFLLFDYMRFP-UHFFFAOYSA-N
XLogP2.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate (CID 596635) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate is COc1ccc(C(=O)CSC#N)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate?
The InChIKey is WAIJFLLFDYMRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-14-10-4-3-8(5-11(10)15-2)9(13)6-16-7-12/h3-5H,6H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate has a molecular weight of 237.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 596635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).