5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one

C17H22FNO3S — CID 19992191

IUPAC5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
SMILESO=C1CC2(CCCCC2Cc2cccc(F)c2)S(=O)(=O)CCN1
InChIInChI=1S/C17H22FNO3S/c18-15-6-3-4-13(11-15)10-14-5-1-2-7-17(14)12-16(20)19-8-9-23(17,21)22/h3-4,6,11,14H,1-2,5,7-10,12H2,(H,19,20)
InChIKeyWPXMQWBKFFUCLH-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.23
Rot. Bonds2

About 5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one

5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one (PubChem CID 19992191) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
PubChem CID19992191
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
SMILESO=C1CC2(CCCCC2Cc2cccc(F)c2)S(=O)(=O)CCN1
InChIInChI=1S/C17H22FNO3S/c18-15-6-3-4-13(11-15)10-14-5-1-2-7-17(14)12-16(20)19-8-9-23(17,21)22/h3-4,6,11,14H,1-2,5,7-10,12H2,(H,19,20)
InChIKeyWPXMQWBKFFUCLH-UHFFFAOYSA-N
XLogP2.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one (CID 19992191) is 5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one is O=C1CC2(CCCCC2Cc2cccc(F)c2)S(=O)(=O)CCN1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The InChIKey is WPXMQWBKFFUCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c18-15-6-3-4-13(11-15)10-14-5-1-2-7-17(14)12-16(20)19-8-9-23(17,21)22/h3-4,6,11,14H,1-2,5,7-10,12H2,(H,19,20).
What are the key properties of 5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one has a molecular weight of 339.43 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one is sourced from PubChem (CID 19992191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).