(5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one

C6H9F2NOS — CID 174285479

IUPAC(5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one
SMILESCSC[C@@H]1CC(F)(F)C(=O)N1
InChIInChI=1S/C6H9F2NOS/c1-11-3-4-2-6(7,8)5(10)9-4/h4H,2-3H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyKZHFMQUTHOPPIV-BYPYZUCNSA-N
MW181.21 g/mol
LogP0.87
Rot. Bonds2

About (5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one

(5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one (PubChem CID 174285479) has the molecular formula C6H9F2NOS and a molecular weight of 181.21 g/mol. Its IUPAC name is (5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one
PubChem CID174285479
Molecular FormulaC6H9F2NOS
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name(5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one
SMILESCSC[C@@H]1CC(F)(F)C(=O)N1
InChIInChI=1S/C6H9F2NOS/c1-11-3-4-2-6(7,8)5(10)9-4/h4H,2-3H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyKZHFMQUTHOPPIV-BYPYZUCNSA-N
XLogP0.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-difluoro-5-(hydroxymethyl)pyrrolidin-2-one;ethane
CID 143764227
(5S)-3,3-difluoro-5-(2-methylpropyl)pyrrolidin-2-one
CID 162574237
3,3-difluoro-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 135231042
(4R)-4-(methylsulfanylmethyl)azetidin-2-one
CID 20641349
(5S)-3,3-difluoro-5-propan-2-ylpyrrolidin-2-one
CID 167119865
(5R)-5-(bromomethyl)-3,3-dimethylpyrrolidin-2-one
CID 124705409
(5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one
CID 125425518
2-chloro-N-[(5,5-difluoro-6-oxopiperidin-2-yl)methyl]acetamide
CID 146103283
(3S,5S)-5-(hydroxymethyl)-3-methyl-3-prop-2-enylpyrrolidin-2-one
CID 142636257
ethane;6-methyl-5-azaspiro[2.4]heptan-4-one
CID 178006224
(4R)-4-(methylsulfanylmethyl)-1,3-oxazolidine
CID 150896334
(3R)-3-cyclopropyl-5-ethyl-2-oxopyrrolidine-3-carbonitrile
CID 155892044

Frequently Asked Questions

What is the IUPAC name of (5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one (CID 174285479) is (5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one is CSC[C@@H]1CC(F)(F)C(=O)N1.
What is the InChIKey of (5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one?
The InChIKey is KZHFMQUTHOPPIV-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9F2NOS/c1-11-3-4-2-6(7,8)5(10)9-4/h4H,2-3H2,1H3,(H,9,10)/t4-/m0/s1.
What are the key properties of (5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one?
(5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one has a molecular weight of 181.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 174285479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).