2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid

C8H13F2NO2S — CID 134534020

IUPAC2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid
SMILESCN1CC(CSCC(=O)O)C(F)(F)C1
InChIInChI=1S/C8H13F2NO2S/c1-11-2-6(8(9,10)5-11)3-14-4-7(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyYJNQSVLOVNCDQR-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.00
Rot. Bonds4

About 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid

2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid (PubChem CID 134534020) has the molecular formula C8H13F2NO2S and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid
PubChem CID134534020
Molecular FormulaC8H13F2NO2S
Molecular Weight225.26 g/mol
Exact Mass225.06
IUPAC Name2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid
SMILESCN1CC(CSCC(=O)O)C(F)(F)C1
InChIInChI=1S/C8H13F2NO2S/c1-11-2-6(8(9,10)5-11)3-14-4-7(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyYJNQSVLOVNCDQR-UHFFFAOYSA-N
XLogP1.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-Methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 57114482
2-[(4-Fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 134533998
2-[(4-Fluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 139341790
2-[(4,4-Difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 153412181
2-[(4,4-Difluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412187
2-[(1-Tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 153412194
2-[(1-Tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 153412230
2-[(1-Tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412252
2-[Thiolan-3-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 107133728
2,2-Difluoro-3-[3-(methylsulfanyl)pyrrolidin-1-yl]propanoic acid
CID 165831872
3-(Acetylsulfanylmethyl)pyrrolidine-1-carboxylic acid
CID 155286091
2-Methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid
CID 64914694

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid (CID 134534020) is 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid is CN1CC(CSCC(=O)O)C(F)(F)C1.
What is the InChIKey of 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
The InChIKey is YJNQSVLOVNCDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2S/c1-11-2-6(8(9,10)5-11)3-14-4-7(12)13/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid has a molecular weight of 225.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 134534020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).