1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene

C11H12FNOS — CID 105483109

IUPAC1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccccc1C(F)N=C=O
InChIInChI=1S/C11H12FNOS/c1-8(2)15-10-6-4-3-5-9(10)11(12)13-7-14/h3-6,8,11H,1-2H3
InChIKeyAVFGFKJJJOWBTF-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.49
Rot. Bonds4

About 1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene

1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene (PubChem CID 105483109) has the molecular formula C11H12FNOS and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene
PubChem CID105483109
Molecular FormulaC11H12FNOS
Molecular Weight225.29 g/mol
Exact Mass225.06
IUPAC Name1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccccc1C(F)N=C=O
InChIInChI=1S/C11H12FNOS/c1-8(2)15-10-6-4-3-5-9(10)11(12)13-7-14/h3-6,8,11H,1-2H3
InChIKeyAVFGFKJJJOWBTF-UHFFFAOYSA-N
XLogP3.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.49
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene?
The IUPAC name of 1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene (CID 105483109) is 1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene is CC(C)Sc1ccccc1C(F)N=C=O.
What is the InChIKey of 1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene?
The InChIKey is AVFGFKJJJOWBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNOS/c1-8(2)15-10-6-4-3-5-9(10)11(12)13-7-14/h3-6,8,11H,1-2H3.
What are the key properties of 1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene?
1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene has a molecular weight of 225.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 105483109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).