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

C9H15F2NO2S — CID 142350707

IUPAC2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid
SMILESCN1CCC(CSCC(=O)O)C(F)(F)C1
InChIInChI=1S/C9H15F2NO2S/c1-12-3-2-7(9(10,11)6-12)4-15-5-8(13)14/h7H,2-6H2,1H3,(H,13,14)
InChIKeyHOZSLJLQWHSIIM-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.39
Rot. Bonds4

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

2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid (PubChem CID 142350707) has the molecular formula C9H15F2NO2S and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid
PubChem CID142350707
Molecular FormulaC9H15F2NO2S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid
SMILESCN1CCC(CSCC(=O)O)C(F)(F)C1
InChIInChI=1S/C9H15F2NO2S/c1-12-3-2-7(9(10,11)6-12)4-15-5-8(13)14/h7H,2-6H2,1H3,(H,13,14)
InChIKeyHOZSLJLQWHSIIM-UHFFFAOYSA-N
XLogP1.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-ethyl-3,3-difluoro-1-methylpiperidine
CID 178161394
1-[(3,3-difluoro-1-methylpiperidin-4-yl)methyl]-4-ethylpiperazine;ethane
CID 170629245
3,3-difluoro-1-methylpiperidin-4-ol;ethane
CID 164870168
3,3-difluoro-1-methylpiperidin-4-ol;ethane
CID 166075423
3,3-difluoro-1-methylpiperidine-4-carboxamide;ethane;molecular hydrogen
CID 176945899
3,3-difluoro-1,4-dimethylpiperidine
CID 23395561
3,3-difluoro-1,4-dimethylpiperidine;ethane
CID 143933716
2-(1-but-1-en-2-yl-3,3-difluoropiperidin-4-yl)acetic acid
CID 162730153
N-carbamoyl-3,3-difluoro-1-methylpiperidine-4-carboxamide;ethane
CID 142404443
3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid
CID 129408589
4-(2-amino-3,3-dimethylbutyl)-3,3-difluoropiperidine-1-carboxylic acid
CID 175203164
2-(3-fluoro-1-methylpiperidin-3-yl)acetic acid
CID 83816582

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid (CID 142350707) is 2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid is CN1CCC(CSCC(=O)O)C(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid?
The InChIKey is HOZSLJLQWHSIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2S/c1-12-3-2-7(9(10,11)6-12)4-15-5-8(13)14/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid?
2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid has a molecular weight of 239.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 142350707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).