3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one

C9H15F2NOS — CID 126793887

IUPAC3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one
SMILESCSC1CCN(C(=O)CC(C)(F)F)C1
InChIInChI=1S/C9H15F2NOS/c1-9(10,11)5-8(13)12-4-3-7(6-12)14-2/h7H,3-6H2,1-2H3
InChIKeyUKBQCVYNJBXQDQ-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.00
Rot. Bonds3

About 3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one

3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one (PubChem CID 126793887) has the molecular formula C9H15F2NOS and a molecular weight of 223.29 g/mol. Its IUPAC name is 3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one
PubChem CID126793887
Molecular FormulaC9H15F2NOS
Molecular Weight223.29 g/mol
Exact Mass223.08
IUPAC Name3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one
SMILESCSC1CCN(C(=O)CC(C)(F)F)C1
InChIInChI=1S/C9H15F2NOS/c1-9(10,11)5-8(13)12-4-3-7(6-12)14-2/h7H,3-6H2,1-2H3
InChIKeyUKBQCVYNJBXQDQ-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one
CID 130709281
2-cyclopentyl-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 100698504
1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 63397799
3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
CID 114236760
2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 99903244
2-amino-1-(3-methylsulfanylpyrrolidin-1-yl)propan-1-one
CID 131181690
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
1-(4-amino-3-methylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119592411
(4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone
CID 72717817
3,3,3-trifluoro-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 60818049
2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
CID 83197951
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114801279

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one (CID 126793887) is 3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one is CSC1CCN(C(=O)CC(C)(F)F)C1.
What is the InChIKey of 3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one?
The InChIKey is UKBQCVYNJBXQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NOS/c1-9(10,11)5-8(13)12-4-3-7(6-12)14-2/h7H,3-6H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one?
3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one has a molecular weight of 223.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 126793887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).