1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane

C12H18F2O3S — CID 58021752

IUPAC1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane
SMILESOOOSC(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2O3S/c13-12(14,18-17-16-15)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15H,1-7H2
InChIKeyQANKNNAVWMEROU-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.26
Rot. Bonds5

About 1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane

1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane (PubChem CID 58021752) has the molecular formula C12H18F2O3S and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane.

Molecular Properties

Compound Name1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane
PubChem CID58021752
Molecular FormulaC12H18F2O3S
Molecular Weight280.34 g/mol
Exact Mass280.09
IUPAC Name1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane
SMILESOOOSC(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2O3S/c13-12(14,18-17-16-15)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15H,1-7H2
InChIKeyQANKNNAVWMEROU-UHFFFAOYSA-N
XLogP4.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane?
The IUPAC name of 1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane (CID 58021752) is 1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane.
What is the SMILES notation for 1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane?
The canonical SMILES for 1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane is OOOSC(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane?
The InChIKey is QANKNNAVWMEROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3S/c13-12(14,18-17-16-15)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15H,1-7H2.
What are the key properties of 1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane?
1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane has a molecular weight of 280.34 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane is sourced from PubChem (CID 58021752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).