2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid

C9H15NO2S2 — CID 2560498

IUPAC2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid
SMILESC[C@@H]1CCCN(C(=S)SCC(=O)O)C1
InChIInChI=1S/C9H15NO2S2/c1-7-3-2-4-10(5-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyMVHAGEYWNWUNDP-SSDOTTSWSA-N
MW233.36 g/mol
LogP1.82
Rot. Bonds2

About 2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid

2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid (PubChem CID 2560498) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid
PubChem CID2560498
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid
SMILESC[C@@H]1CCCN(C(=S)SCC(=O)O)C1
InChIInChI=1S/C9H15NO2S2/c1-7-3-2-4-10(5-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyMVHAGEYWNWUNDP-SSDOTTSWSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methylpiperidine-1-carboxylic acid
CID 22047728
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid
CID 792683
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
CID 8967304
ethane;1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 176561282
ethane;1-(3-methylpiperidin-1-yl)ethanone
CID 91356589
3-methylpiperidine-1-carboxamide
CID 16786142
2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 2560524
2-(3-methylpiperidin-1-yl)acetic acid;hydrochloride
CID 46735976
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78767264
3-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63790111

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid?
The IUPAC name of 2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid (CID 2560498) is 2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid?
The canonical SMILES for 2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid is C[C@@H]1CCCN(C(=S)SCC(=O)O)C1.
What is the InChIKey of 2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid?
The InChIKey is MVHAGEYWNWUNDP-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-7-3-2-4-10(5-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)/t7-/m1/s1.
What are the key properties of 2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid?
2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid has a molecular weight of 233.36 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid is sourced from PubChem (CID 2560498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).