2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid

C11H19NO3S — CID 2936623

IUPAC2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCC1CC(C)CN(C(=O)CSCC(=O)O)C1
InChIInChI=1S/C11H19NO3S/c1-8-3-9(2)5-12(4-8)10(13)6-16-7-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyPBXZBMCZYSMVLN-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.31
Rot. Bonds4

About 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 2936623) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID2936623
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCC1CC(C)CN(C(=O)CSCC(=O)O)C1
InChIInChI=1S/C11H19NO3S/c1-8-3-9(2)5-12(4-8)10(13)6-16-7-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyPBXZBMCZYSMVLN-UHFFFAOYSA-N
XLogP1.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid (CID 2936623) is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid is CC1CC(C)CN(C(=O)CSCC(=O)O)C1.
What is the InChIKey of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PBXZBMCZYSMVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8-3-9(2)5-12(4-8)10(13)6-16-7-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 245.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2936623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).