2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid

C10H17NO3S — CID 822173

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCC1CCN(C(=O)CSCC(=O)O)CC1
InChIInChI=1S/C10H17NO3S/c1-8-2-4-11(5-3-8)9(12)6-15-7-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyPYMSAOVFQJDATH-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.06
Rot. Bonds4

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 822173) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID822173
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCC1CCN(C(=O)CSCC(=O)O)CC1
InChIInChI=1S/C10H17NO3S/c1-8-2-4-11(5-3-8)9(12)6-15-7-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyPYMSAOVFQJDATH-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid (CID 822173) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid is CC1CCN(C(=O)CSCC(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PYMSAOVFQJDATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-8-2-4-11(5-3-8)9(12)6-15-7-10(13)14/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 231.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 822173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).