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

C9H17NO2S — CID 57070707

IUPAC2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid
SMILESCN1CCCC(CSCC(=O)O)C1
InChIInChI=1S/C9H17NO2S/c1-10-4-2-3-8(5-10)6-13-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyPKGQWXIBBLPACJ-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.15
Rot. Bonds4

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

2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid (PubChem CID 57070707) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid
PubChem CID57070707
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid
SMILESCN1CCCC(CSCC(=O)O)C1
InChIInChI=1S/C9H17NO2S/c1-10-4-2-3-8(5-10)6-13-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyPKGQWXIBBLPACJ-UHFFFAOYSA-N
XLogP1.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid (CID 57070707) is 2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid is CN1CCCC(CSCC(=O)O)C1.
What is the InChIKey of 2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid?
The InChIKey is PKGQWXIBBLPACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-10-4-2-3-8(5-10)6-13-7-9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid?
2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid has a molecular weight of 203.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 57070707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).