2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene

C11H10FNOS — CID 84788979

IUPAC2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(C2(N=C=O)CC2)cc1F
InChIInChI=1S/C11H10FNOS/c1-15-10-3-2-8(6-9(10)12)11(4-5-11)13-7-14/h2-3,6H,4-5H2,1H3
InChIKeyHPHBQZNQBRBAIR-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.87
Rot. Bonds3

About 2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene

2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene (PubChem CID 84788979) has the molecular formula C11H10FNOS and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene.

Molecular Properties

Compound Name2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene
PubChem CID84788979
Molecular FormulaC11H10FNOS
Molecular Weight223.27 g/mol
Exact Mass223.05
IUPAC Name2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(C2(N=C=O)CC2)cc1F
InChIInChI=1S/C11H10FNOS/c1-15-10-3-2-8(6-9(10)12)11(4-5-11)13-7-14/h2-3,6H,4-5H2,1H3
InChIKeyHPHBQZNQBRBAIR-UHFFFAOYSA-N
XLogP2.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.87
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 2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene?
The IUPAC name of 2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene (CID 84788979) is 2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene.
What is the SMILES notation for 2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene?
The canonical SMILES for 2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene is CSc1ccc(C2(N=C=O)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene?
The InChIKey is HPHBQZNQBRBAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNOS/c1-15-10-3-2-8(6-9(10)12)11(4-5-11)13-7-14/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene?
2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene has a molecular weight of 223.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-isocyanatocyclopropyl)-1-methylsulfanylbenzene is sourced from PubChem (CID 84788979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).