1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene

C13H8FNOS — CID 175062360

IUPAC1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene
SMILESO=C=Nc1ccccc1Sc1cccc(F)c1
InChIInChI=1S/C13H8FNOS/c14-10-4-3-5-11(8-10)17-13-7-2-1-6-12(13)15-9-16/h1-8H
InChIKeyPVGFBTUSWWECDB-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.94
Rot. Bonds3

About 1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene

1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene (PubChem CID 175062360) has the molecular formula C13H8FNOS and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene
PubChem CID175062360
Molecular FormulaC13H8FNOS
Molecular Weight245.28 g/mol
Exact Mass245.03
IUPAC Name1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene
SMILESO=C=Nc1ccccc1Sc1cccc(F)c1
InChIInChI=1S/C13H8FNOS/c14-10-4-3-5-11(8-10)17-13-7-2-1-6-12(13)15-9-16/h1-8H
InChIKeyPVGFBTUSWWECDB-UHFFFAOYSA-N
XLogP3.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene?
The IUPAC name of 1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene (CID 175062360) is 1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene.
What is the SMILES notation for 1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene?
The canonical SMILES for 1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene is O=C=Nc1ccccc1Sc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene?
The InChIKey is PVGFBTUSWWECDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNOS/c14-10-4-3-5-11(8-10)17-13-7-2-1-6-12(13)15-9-16/h1-8H.
What are the key properties of 1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene?
1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene has a molecular weight of 245.28 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene is sourced from PubChem (CID 175062360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).