9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole

C10H17F2N3S — CID 138726041

IUPAC9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole
SMILESCSN1NNC2=C1CCC(C)CCC2(F)F
InChIInChI=1S/C10H17F2N3S/c1-7-3-4-8-9(10(11,12)6-5-7)13-14-15(8)16-2/h7,13-14H,3-6H2,1-2H3
InChIKeyOPNQOQNGBLQKFT-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.65
Rot. Bonds1

About 9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole

9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole (PubChem CID 138726041) has the molecular formula C10H17F2N3S and a molecular weight of 249.33 g/mol. Its IUPAC name is 9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole.

Molecular Properties

Compound Name9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole
PubChem CID138726041
Molecular FormulaC10H17F2N3S
Molecular Weight249.33 g/mol
Exact Mass249.11
IUPAC Name9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole
SMILESCSN1NNC2=C1CCC(C)CCC2(F)F
InChIInChI=1S/C10H17F2N3S/c1-7-3-4-8-9(10(11,12)6-5-7)13-14-15(8)16-2/h7,13-14H,3-6H2,1-2H3
InChIKeyOPNQOQNGBLQKFT-UHFFFAOYSA-N
XLogP2.65
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole?
The IUPAC name of 9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole (CID 138726041) is 9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole.
What is the SMILES notation for 9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole?
The canonical SMILES for 9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole is CSN1NNC2=C1CCC(C)CCC2(F)F.
What is the InChIKey of 9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole?
The InChIKey is OPNQOQNGBLQKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N3S/c1-7-3-4-8-9(10(11,12)6-5-7)13-14-15(8)16-2/h7,13-14H,3-6H2,1-2H3.
What are the key properties of 9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole?
9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole has a molecular weight of 249.33 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-6-methyl-3-methylsulfanyl-2,4,5,6,7,8-hexahydro-1H-cycloocta[d]triazole is sourced from PubChem (CID 138726041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).