1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene

C12H12FNOS — CID 84798547

IUPAC1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cccc(SCCF)c2)CC1
InChIInChI=1S/C12H12FNOS/c13-6-7-16-11-3-1-2-10(8-11)12(4-5-12)14-9-15/h1-3,8H,4-7H2
InChIKeyHTVGLJLWHWGULF-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.07
Rot. Bonds5

About 1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene

1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene (PubChem CID 84798547) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene
PubChem CID84798547
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cccc(SCCF)c2)CC1
InChIInChI=1S/C12H12FNOS/c13-6-7-16-11-3-1-2-10(8-11)12(4-5-12)14-9-15/h1-3,8H,4-7H2
InChIKeyHTVGLJLWHWGULF-UHFFFAOYSA-N
XLogP3.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.07
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-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene (CID 84798547) is 1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cccc(SCCF)c2)CC1.
What is the InChIKey of 1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene?
The InChIKey is HTVGLJLWHWGULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c13-6-7-16-11-3-1-2-10(8-11)12(4-5-12)14-9-15/h1-3,8H,4-7H2.
What are the key properties of 1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene?
1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene has a molecular weight of 237.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 84798547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).