4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide

C7H9F2NO3S — CID 153418600

IUPAC4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide
SMILESCCC1C#CC(F)(F)COS(=O)(=O)N1
InChIInChI=1S/C7H9F2NO3S/c1-2-6-3-4-7(8,9)5-13-14(11,12)10-6/h6,10H,2,5H2,1H3
InChIKeyKKMGJUAWZIAZSM-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.27
Rot. Bonds1

About 4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide

4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide (PubChem CID 153418600) has the molecular formula C7H9F2NO3S and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide.

Molecular Properties

Compound Name4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide
PubChem CID153418600
Molecular FormulaC7H9F2NO3S
Molecular Weight225.22 g/mol
Exact Mass225.03
IUPAC Name4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide
SMILESCCC1C#CC(F)(F)COS(=O)(=O)N1
InChIInChI=1S/C7H9F2NO3S/c1-2-6-3-4-7(8,9)5-13-14(11,12)10-6/h6,10H,2,5H2,1H3
InChIKeyKKMGJUAWZIAZSM-UHFFFAOYSA-N
XLogP0.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide?
The IUPAC name of 4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide (CID 153418600) is 4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide.
What is the SMILES notation for 4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide?
The canonical SMILES for 4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide is CCC1C#CC(F)(F)COS(=O)(=O)N1.
What is the InChIKey of 4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide?
The InChIKey is KKMGJUAWZIAZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO3S/c1-2-6-3-4-7(8,9)5-13-14(11,12)10-6/h6,10H,2,5H2,1H3.
What are the key properties of 4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide?
4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide has a molecular weight of 225.22 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7,7-difluoro-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide is sourced from PubChem (CID 153418600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).