1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one

C6H9F2NOS — CID 168709258

IUPAC1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CC(F)F
InChIInChI=1S/C6H9F2NOS/c7-5(8)3-9-2-4(11)1-6(9)10/h4-5,11H,1-3H2
InChIKeyQWXVSBMJSGGQIM-UHFFFAOYSA-N
MW181.21 g/mol
LogP0.78
Rot. Bonds2

About 1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one

1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709258) has the molecular formula C6H9F2NOS and a molecular weight of 181.21 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709258
Molecular FormulaC6H9F2NOS
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CC(F)F
InChIInChI=1S/C6H9F2NOS/c7-5(8)3-9-2-4(11)1-6(9)10/h4-5,11H,1-3H2
InChIKeyQWXVSBMJSGGQIM-UHFFFAOYSA-N
XLogP0.78
TPSA20.31 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 ≤ 50.78
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

(2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707868
4-(bromomethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168504854
4-(chloromethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168508177
1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
1-[(2-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709394
1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708064
1-(3-aminopentyl)-4-sulfanylpyrrolidin-2-one
CID 168707688
1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
CID 168709296
7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid
CID 168709291
1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one
CID 63100793
1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one
CID 168708199

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one (CID 168709258) is 1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is QWXVSBMJSGGQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NOS/c7-5(8)3-9-2-4(11)1-6(9)10/h4-5,11H,1-3H2.
What are the key properties of 1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one?
1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 181.21 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).