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

C11H19F2NO2S — CID 139341638

IUPAC2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
SMILESCC(C)N1CCC(CSCC(=O)O)C(F)(F)C1
InChIInChI=1S/C11H19F2NO2S/c1-8(2)14-4-3-9(11(12,13)7-14)5-17-6-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyVOKGCPFPBMXMOD-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.17
Rot. Bonds5

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

2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid (PubChem CID 139341638) has the molecular formula C11H19F2NO2S and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
PubChem CID139341638
Molecular FormulaC11H19F2NO2S
Molecular Weight267.34 g/mol
Exact Mass267.11
IUPAC Name2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
SMILESCC(C)N1CCC(CSCC(=O)O)C(F)(F)C1
InChIInChI=1S/C11H19F2NO2S/c1-8(2)14-4-3-9(11(12,13)7-14)5-17-6-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyVOKGCPFPBMXMOD-UHFFFAOYSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-Fluoro-1-propan-2-ylpiperidin-3-yl)methylsulfanyl]acetic acid
CID 134534015
2-[(5-Fluoro-1-propan-2-ylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 134534022
(3R,4S)-4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697254
(3S,4R)-4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697255
4-Acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697258
2-[(3-Fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
CID 139341637
2-[(1-Ethyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid
CID 139341639
2-[(5,5-Difluoro-1-propan-2-ylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 139341806
2-[(1-Tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
CID 139341867
2-[(1-Tert-butyl-5,5-difluoropiperidin-2-yl)methylsulfanyl]acetic acid
CID 139341868
2-[(1-Tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid
CID 139341869
2-[(1-Tert-butyl-5-fluoropiperidin-2-yl)methylsulfanyl]acetic acid
CID 139341872

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid (CID 139341638) is 2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid is CC(C)N1CCC(CSCC(=O)O)C(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid?
The InChIKey is VOKGCPFPBMXMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2S/c1-8(2)14-4-3-9(11(12,13)7-14)5-17-6-10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid?
2-[(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid has a molecular weight of 267.34 g/mol, XLogP of 2.17, 5 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-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 139341638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).