1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene

C12H11F2NOS — CID 84804939

IUPAC1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2ccc(SCC(F)F)cc2)CC1
InChIInChI=1S/C12H11F2NOS/c13-11(14)7-17-10-3-1-9(2-4-10)12(5-6-12)15-8-16/h1-4,11H,5-7H2
InChIKeyZFGNVXFJDWDBNB-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.37
Rot. Bonds5

About 1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene

1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene (PubChem CID 84804939) has the molecular formula C12H11F2NOS and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene
PubChem CID84804939
Molecular FormulaC12H11F2NOS
Molecular Weight255.29 g/mol
Exact Mass255.05
IUPAC Name1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2ccc(SCC(F)F)cc2)CC1
InChIInChI=1S/C12H11F2NOS/c13-11(14)7-17-10-3-1-9(2-4-10)12(5-6-12)15-8-16/h1-4,11H,5-7H2
InChIKeyZFGNVXFJDWDBNB-UHFFFAOYSA-N
XLogP3.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.37
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-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene (CID 84804939) is 1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2ccc(SCC(F)F)cc2)CC1.
What is the InChIKey of 1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene?
The InChIKey is ZFGNVXFJDWDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NOS/c13-11(14)7-17-10-3-1-9(2-4-10)12(5-6-12)15-8-16/h1-4,11H,5-7H2.
What are the key properties of 1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene?
1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene has a molecular weight of 255.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 84804939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).