(4-methylsulfanylphenyl)methyl selenocyanate

C9H9NSSe — CID 53375689

IUPAC(4-methylsulfanylphenyl)methyl selenocyanate
SMILESCSc1ccc(C[Se]C#N)cc1
InChIInChI=1S/C9H9NSSe/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5H,6H2,1H3
InChIKeyLPGCAPQULNYVPI-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.09
Rot. Bonds3

About (4-methylsulfanylphenyl)methyl selenocyanate

(4-methylsulfanylphenyl)methyl selenocyanate (PubChem CID 53375689) has the molecular formula C9H9NSSe and a molecular weight of 242.20 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl selenocyanate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl selenocyanate
PubChem CID53375689
Molecular FormulaC9H9NSSe
Molecular Weight242.20 g/mol
Exact Mass242.96
IUPAC Name(4-methylsulfanylphenyl)methyl selenocyanate
SMILESCSc1ccc(C[Se]C#N)cc1
InChIInChI=1S/C9H9NSSe/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5H,6H2,1H3
InChIKeyLPGCAPQULNYVPI-UHFFFAOYSA-N
XLogP2.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl selenocyanate?
The IUPAC name of (4-methylsulfanylphenyl)methyl selenocyanate (CID 53375689) is (4-methylsulfanylphenyl)methyl selenocyanate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl selenocyanate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl selenocyanate is CSc1ccc(C[Se]C#N)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl selenocyanate?
The InChIKey is LPGCAPQULNYVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NSSe/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5H,6H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)methyl selenocyanate?
(4-methylsulfanylphenyl)methyl selenocyanate has a molecular weight of 242.20 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl selenocyanate is sourced from PubChem (CID 53375689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).