2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan

C11H8FNO3S — CID 55100847

IUPAC2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan
SMILESO=[N+]([O-])c1c(F)cccc1SCc1ccco1
InChIInChI=1S/C11H8FNO3S/c12-9-4-1-5-10(11(9)13(14)15)17-7-8-3-2-6-16-8/h1-6H,7H2
InChIKeyKOGGEGXFYKKDIO-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.62
Rot. Bonds4

About 2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan

2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan (PubChem CID 55100847) has the molecular formula C11H8FNO3S and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan.

Molecular Properties

Compound Name2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan
PubChem CID55100847
Molecular FormulaC11H8FNO3S
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan
SMILESO=[N+]([O-])c1c(F)cccc1SCc1ccco1
InChIInChI=1S/C11H8FNO3S/c12-9-4-1-5-10(11(9)13(14)15)17-7-8-3-2-6-16-8/h1-6H,7H2
InChIKeyKOGGEGXFYKKDIO-UHFFFAOYSA-N
XLogP3.62
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan?
The IUPAC name of 2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan (CID 55100847) is 2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan.
What is the SMILES notation for 2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan?
The canonical SMILES for 2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan is O=[N+]([O-])c1c(F)cccc1SCc1ccco1.
What is the InChIKey of 2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan?
The InChIKey is KOGGEGXFYKKDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3S/c12-9-4-1-5-10(11(9)13(14)15)17-7-8-3-2-6-16-8/h1-6H,7H2.
What are the key properties of 2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan?
2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan has a molecular weight of 253.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-nitrophenyl)sulfanylmethyl]furan is sourced from PubChem (CID 55100847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).