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

C11H20FNO2S — CID 139341637

IUPAC2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
SMILESCC(C)N1CCC(CSCC(=O)O)C(F)C1
InChIInChI=1S/C11H20FNO2S/c1-8(2)13-4-3-9(10(12)5-13)6-16-7-11(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyZNZFCZCBABBZEA-UHFFFAOYSA-N
MW249.35 g/mol
LogP1.87
Rot. Bonds5

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

2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid (PubChem CID 139341637) has the molecular formula C11H20FNO2S and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
PubChem CID139341637
Molecular FormulaC11H20FNO2S
Molecular Weight249.35 g/mol
Exact Mass249.12
IUPAC Name2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
SMILESCC(C)N1CCC(CSCC(=O)O)C(F)C1
InChIInChI=1S/C11H20FNO2S/c1-8(2)13-4-3-9(10(12)5-13)6-16-7-11(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyZNZFCZCBABBZEA-UHFFFAOYSA-N
XLogP1.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid (CID 139341637) is 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid is CC(C)N1CCC(CSCC(=O)O)C(F)C1.
What is the InChIKey of 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid?
The InChIKey is ZNZFCZCBABBZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO2S/c1-8(2)13-4-3-9(10(12)5-13)6-16-7-11(14)15/h8-10H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid?
2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid has a molecular weight of 249.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 139341637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).