1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene

C10H6FNOS — CID 125465297

IUPAC1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(F)c(N=C=S)c1
InChIInChI=1S/C10H6FNOS/c1-2-5-13-8-3-4-9(11)10(6-8)12-7-14/h1,3-4,6H,5H2
InChIKeyMYNJYVBYOMQZEK-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.57
Rot. Bonds3

About 1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene

1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene (PubChem CID 125465297) has the molecular formula C10H6FNOS and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene
PubChem CID125465297
Molecular FormulaC10H6FNOS
Molecular Weight207.23 g/mol
Exact Mass207.02
IUPAC Name1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(F)c(N=C=S)c1
InChIInChI=1S/C10H6FNOS/c1-2-5-13-8-3-4-9(11)10(6-8)12-7-14/h1,3-4,6H,5H2
InChIKeyMYNJYVBYOMQZEK-UHFFFAOYSA-N
XLogP2.57
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene?
The IUPAC name of 1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene (CID 125465297) is 1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene.
What is the SMILES notation for 1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene?
The canonical SMILES for 1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene is C#CCOc1ccc(F)c(N=C=S)c1.
What is the InChIKey of 1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene?
The InChIKey is MYNJYVBYOMQZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNOS/c1-2-5-13-8-3-4-9(11)10(6-8)12-7-14/h1,3-4,6H,5H2.
What are the key properties of 1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene?
1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene has a molecular weight of 207.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-isothiocyanato-4-prop-2-ynoxybenzene is sourced from PubChem (CID 125465297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).