(3-methoxyphenyl)methyl thiocyanate

C9H9NOS — CID 45040724

IUPAC(3-methoxyphenyl)methyl thiocyanate
SMILESCOc1cccc(CSC#N)c1
InChIInChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-12-7-10/h2-5H,6H2,1H3
InChIKeyBAWQGDICORFTBO-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.41
Rot. Bonds3

About (3-methoxyphenyl)methyl thiocyanate

(3-methoxyphenyl)methyl thiocyanate (PubChem CID 45040724) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl thiocyanate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl thiocyanate
PubChem CID45040724
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name(3-methoxyphenyl)methyl thiocyanate
SMILESCOc1cccc(CSC#N)c1
InChIInChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-12-7-10/h2-5H,6H2,1H3
InChIKeyBAWQGDICORFTBO-UHFFFAOYSA-N
XLogP2.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.41
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 (3-methoxyphenyl)methyl thiocyanate?
The IUPAC name of (3-methoxyphenyl)methyl thiocyanate (CID 45040724) is (3-methoxyphenyl)methyl thiocyanate.
What is the SMILES notation for (3-methoxyphenyl)methyl thiocyanate?
The canonical SMILES for (3-methoxyphenyl)methyl thiocyanate is COc1cccc(CSC#N)c1.
What is the InChIKey of (3-methoxyphenyl)methyl thiocyanate?
The InChIKey is BAWQGDICORFTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-12-7-10/h2-5H,6H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl thiocyanate?
(3-methoxyphenyl)methyl thiocyanate has a molecular weight of 179.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl thiocyanate is sourced from PubChem (CID 45040724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).