2-(1-methylpiperidin-3-yl)sulfanylacetic acid

C8H15NO2S — CID 116853663

IUPAC2-(1-methylpiperidin-3-yl)sulfanylacetic acid
SMILESCN1CCCC(SCC(=O)O)C1
InChIInChI=1S/C8H15NO2S/c1-9-4-2-3-7(5-9)12-6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyBVNHPJSLAXFCSZ-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.90
Rot. Bonds3

About 2-(1-methylpiperidin-3-yl)sulfanylacetic acid

2-(1-methylpiperidin-3-yl)sulfanylacetic acid (PubChem CID 116853663) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-(1-methylpiperidin-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-3-yl)sulfanylacetic acid
PubChem CID116853663
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-(1-methylpiperidin-3-yl)sulfanylacetic acid
SMILESCN1CCCC(SCC(=O)O)C1
InChIInChI=1S/C8H15NO2S/c1-9-4-2-3-7(5-9)12-6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyBVNHPJSLAXFCSZ-UHFFFAOYSA-N
XLogP0.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
S-(1-methylpiperidin-3-yl) ethanethioate
CID 102537393
[(3R)-1-methylpiperidin-3-yl]sulfanyl acetate
CID 151568256
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
2-[(1-methylpiperidin-3-yl)methyl]prop-2-enoic acid
CID 117266962
4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline
CID 84750871
1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 12514711
(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
2-[1-(1-methylazepan-4-yl)piperidin-3-yl]acetic acid
CID 65072818
3-[[2-(1-methylpiperidin-3-yl)acetyl]amino]propanoic acid
CID 110837529
3-(aziridin-1-yl)propanoic acid;1-methylpiperidin-3-ol
CID 21128423
3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid
CID 84755210

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-methylpiperidin-3-yl)sulfanylacetic acid (CID 116853663) is 2-(1-methylpiperidin-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-methylpiperidin-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-methylpiperidin-3-yl)sulfanylacetic acid is CN1CCCC(SCC(=O)O)C1.
What is the InChIKey of 2-(1-methylpiperidin-3-yl)sulfanylacetic acid?
The InChIKey is BVNHPJSLAXFCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-9-4-2-3-7(5-9)12-6-8(10)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(1-methylpiperidin-3-yl)sulfanylacetic acid?
2-(1-methylpiperidin-3-yl)sulfanylacetic acid has a molecular weight of 189.28 g/mol, XLogP of 0.90, 3 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)sulfanylacetic acid is sourced from PubChem (CID 116853663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).