[4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate

C15H11F2NS — CID 146341320

IUPAC[4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate
SMILESCCc1cccc(-c2cc(F)c(SC#N)c(F)c2)c1
InChIInChI=1S/C15H11F2NS/c1-2-10-4-3-5-11(6-10)12-7-13(16)15(19-9-18)14(17)8-12/h3-8H,2H2,1H3
InChIKeyDEWJANYNBLQCAO-UHFFFAOYSA-N
MW275.32 g/mol
LogP4.77
Rot. Bonds3

About [4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate

[4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate (PubChem CID 146341320) has the molecular formula C15H11F2NS and a molecular weight of 275.32 g/mol. Its IUPAC name is [4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate
PubChem CID146341320
Molecular FormulaC15H11F2NS
Molecular Weight275.32 g/mol
Exact Mass275.06
IUPAC Name[4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate
SMILESCCc1cccc(-c2cc(F)c(SC#N)c(F)c2)c1
InChIInChI=1S/C15H11F2NS/c1-2-10-4-3-5-11(6-10)12-7-13(16)15(19-9-18)14(17)8-12/h3-8H,2H2,1H3
InChIKeyDEWJANYNBLQCAO-UHFFFAOYSA-N
XLogP4.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate?
The IUPAC name of [4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate (CID 146341320) is [4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate.
What is the SMILES notation for [4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate?
The canonical SMILES for [4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate is CCc1cccc(-c2cc(F)c(SC#N)c(F)c2)c1.
What is the InChIKey of [4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate?
The InChIKey is DEWJANYNBLQCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NS/c1-2-10-4-3-5-11(6-10)12-7-13(16)15(19-9-18)14(17)8-12/h3-8H,2H2,1H3.
What are the key properties of [4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate?
[4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate has a molecular weight of 275.32 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 146341320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).