[2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate

C12H12N2OS2 — CID 2756736

IUPAC[2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate
SMILESCOc1c(CSC#N)cc(C)cc1CSC#N
InChIInChI=1S/C12H12N2OS2/c1-9-3-10(5-16-7-13)12(15-2)11(4-9)6-17-8-14/h3-4H,5-6H2,1-2H3
InChIKeyRZSPVKPPHKGIQA-UHFFFAOYSA-N
MW264.38 g/mol
LogP3.43
Rot. Bonds5

About [2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate

[2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate (PubChem CID 2756736) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is [2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate.

Molecular Properties

Compound Name[2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate
PubChem CID2756736
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name[2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate
SMILESCOc1c(CSC#N)cc(C)cc1CSC#N
InChIInChI=1S/C12H12N2OS2/c1-9-3-10(5-16-7-13)12(15-2)11(4-9)6-17-8-14/h3-4H,5-6H2,1-2H3
InChIKeyRZSPVKPPHKGIQA-UHFFFAOYSA-N
XLogP3.43
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.43
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-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate?
The IUPAC name of [2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate (CID 2756736) is [2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate.
What is the SMILES notation for [2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate?
The canonical SMILES for [2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate is COc1c(CSC#N)cc(C)cc1CSC#N.
What is the InChIKey of [2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate?
The InChIKey is RZSPVKPPHKGIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-9-3-10(5-16-7-13)12(15-2)11(4-9)6-17-8-14/h3-4H,5-6H2,1-2H3.
What are the key properties of [2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate?
[2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate has a molecular weight of 264.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate is sourced from PubChem (CID 2756736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).