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

C6H9F2NOS — CID 139386571

IUPAC3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one
SMILESCSCC1CC(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)
InChIKeyKZHFMQUTHOPPIV-UHFFFAOYSA-N
MW181.21 g/mol
LogP0.87
Rot. Bonds2

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

3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one (PubChem CID 139386571) has the molecular formula C6H9F2NOS and a molecular weight of 181.21 g/mol. Its IUPAC name is 3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one
PubChem CID139386571
Molecular FormulaC6H9F2NOS
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one
SMILESCSCC1CC(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)
InChIKeyKZHFMQUTHOPPIV-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one (CID 139386571) is 3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one is CSCC1CC(F)(F)C(=O)N1.
What is the InChIKey of 3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one?
The InChIKey is KZHFMQUTHOPPIV-UHFFFAOYSA-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).
What are the key properties of 3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one?
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 3,3-difluoro-5-(methylsulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 139386571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).