(3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane

C14H10FNOS — CID 118561810

IUPAC(3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane
SMILESC#Cc1cccc(N=S(=O)(F)c2ccccc2)c1
InChIInChI=1S/C14H10FNOS/c1-2-12-7-6-8-13(11-12)16-18(15,17)14-9-4-3-5-10-14/h1,3-11H
InChIKeyJOOCTNCWWOHGLE-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.71
Rot. Bonds2

About (3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane

(3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane (PubChem CID 118561810) has the molecular formula C14H10FNOS and a molecular weight of 259.31 g/mol. Its IUPAC name is (3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name(3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane
PubChem CID118561810
Molecular FormulaC14H10FNOS
Molecular Weight259.31 g/mol
Exact Mass259.05
IUPAC Name(3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane
SMILESC#Cc1cccc(N=S(=O)(F)c2ccccc2)c1
InChIInChI=1S/C14H10FNOS/c1-2-12-7-6-8-13(11-12)16-18(15,17)14-9-4-3-5-10-14/h1,3-11H
InChIKeyJOOCTNCWWOHGLE-UHFFFAOYSA-N
XLogP3.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane?
The IUPAC name of (3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane (CID 118561810) is (3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for (3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane?
The canonical SMILES for (3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane is C#Cc1cccc(N=S(=O)(F)c2ccccc2)c1.
What is the InChIKey of (3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane?
The InChIKey is JOOCTNCWWOHGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNOS/c1-2-12-7-6-8-13(11-12)16-18(15,17)14-9-4-3-5-10-14/h1,3-11H.
What are the key properties of (3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane?
(3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane has a molecular weight of 259.31 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 118561810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).