(4-methoxyphenyl) thiocyanate

C8H7NOS — CID 1277672

IUPAC(4-methoxyphenyl) thiocyanate
SMILESCOc1ccc(SC#N)cc1
InChIInChI=1S/C8H7NOS/c1-10-7-2-4-8(5-3-7)11-6-9/h2-5H,1H3
InChIKeyIPIDKUNLAGUKAZ-UHFFFAOYSA-N
MW165.22 g/mol
LogP2.27
Rot. Bonds2

About (4-methoxyphenyl) thiocyanate

(4-methoxyphenyl) thiocyanate (PubChem CID 1277672) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is (4-methoxyphenyl) thiocyanate.

Molecular Properties

Compound Name(4-methoxyphenyl) thiocyanate
PubChem CID1277672
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name(4-methoxyphenyl) thiocyanate
SMILESCOc1ccc(SC#N)cc1
InChIInChI=1S/C8H7NOS/c1-10-7-2-4-8(5-3-7)11-6-9/h2-5H,1H3
InChIKeyIPIDKUNLAGUKAZ-UHFFFAOYSA-N
XLogP2.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-methoxyphenyl) thiocyanate?
The IUPAC name of (4-methoxyphenyl) thiocyanate (CID 1277672) is (4-methoxyphenyl) thiocyanate.
What is the SMILES notation for (4-methoxyphenyl) thiocyanate?
The canonical SMILES for (4-methoxyphenyl) thiocyanate is COc1ccc(SC#N)cc1.
What is the InChIKey of (4-methoxyphenyl) thiocyanate?
The InChIKey is IPIDKUNLAGUKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-10-7-2-4-8(5-3-7)11-6-9/h2-5H,1H3.
What are the key properties of (4-methoxyphenyl) thiocyanate?
(4-methoxyphenyl) thiocyanate has a molecular weight of 165.22 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) thiocyanate is sourced from PubChem (CID 1277672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).