1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one

C9H15F2NOS — CID 131142911

IUPAC1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H15F2NOS/c1-6(2)7(14)8(13)12-4-3-9(10,11)5-12/h6-7,14H,3-5H2,1-2H3
InChIKeyFQMGFEQCJCYPPL-UHFFFAOYSA-N
MW223.29 g/mol
LogP1.81
Rot. Bonds2

About 1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one

1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one (PubChem CID 131142911) has the molecular formula C9H15F2NOS and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
PubChem CID131142911
Molecular FormulaC9H15F2NOS
Molecular Weight223.29 g/mol
Exact Mass223.08
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H15F2NOS/c1-6(2)7(14)8(13)12-4-3-9(10,11)5-12/h6-7,14H,3-5H2,1-2H3
InChIKeyFQMGFEQCJCYPPL-UHFFFAOYSA-N
XLogP1.81
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one
CID 90192409
2-Methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 58405019
1-(3,3-Difluoropyrrolidin-1-yl)-3-methylbutan-1-one
CID 59665220
1-[3-(Trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 68104165
1-(3,3-Difluoropyrrolidin-1-yl)-2-methylbutan-1-one
CID 88983552
1-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylbutan-1-one
CID 89981833
2,2-Difluoro-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 118459108
(2-Fluorocyclopropyl)-(3-methyl-3-sulfanylpyrrolidin-1-yl)methanone
CID 123214720
1-[(2R)-4,4-difluoro-2-methylsulfanylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 130442917
2,2-Difluoro-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 130667579
3,3-Bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one
CID 156547732
1-(3,3-Difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one
CID 164555648

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one (CID 131142911) is 1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one is CC(C)C(S)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The InChIKey is FQMGFEQCJCYPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NOS/c1-6(2)7(14)8(13)12-4-3-9(10,11)5-12/h6-7,14H,3-5H2,1-2H3.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one?
1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one has a molecular weight of 223.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one is sourced from PubChem (CID 131142911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).