5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one

C12H18F5NOS — CID 164763509

IUPAC5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(S(F)(F)(F)(F)F)=C(N2CCCC2)C1
InChIInChI=1S/C12H18F5NOS/c1-12(2)7-9(18-5-3-4-6-18)11(10(19)8-12)20(13,14,15,16)17/h3-8H2,1-2H3
InChIKeyTWOXZXSEGUXTOV-UHFFFAOYSA-N
MW319.34 g/mol
LogP4.98
Rot. Bonds2

About 5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one

5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one (PubChem CID 164763509) has the molecular formula C12H18F5NOS and a molecular weight of 319.34 g/mol. Its IUPAC name is 5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one
PubChem CID164763509
Molecular FormulaC12H18F5NOS
Molecular Weight319.34 g/mol
Exact Mass319.10
IUPAC Name5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(S(F)(F)(F)(F)F)=C(N2CCCC2)C1
InChIInChI=1S/C12H18F5NOS/c1-12(2)7-9(18-5-3-4-6-18)11(10(19)8-12)20(13,14,15,16)17/h3-8H2,1-2H3
InChIKeyTWOXZXSEGUXTOV-UHFFFAOYSA-N
XLogP4.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one (CID 164763509) is 5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one is CC1(C)CC(=O)C(S(F)(F)(F)(F)F)=C(N2CCCC2)C1.
What is the InChIKey of 5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The InChIKey is TWOXZXSEGUXTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NOS/c1-12(2)7-9(18-5-3-4-6-18)11(10(19)8-12)20(13,14,15,16)17/h3-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one has a molecular weight of 319.34 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(pentafluoro-λ6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 164763509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).