2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid

C9H15NO2S2 — CID 4962040

IUPAC2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid
SMILESCC1CCCN(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)
InChIKeyMVHAGEYWNWUNDP-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.82
Rot. Bonds2

About 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid

2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid (PubChem CID 4962040) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid
PubChem CID4962040
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid
SMILESCC1CCCN(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)
InChIKeyMVHAGEYWNWUNDP-UHFFFAOYSA-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

Methyl 2-(3-methylpiperidine-1-carbothioylsulfanyl)acetate
CID 4962093
(Piperidine-1-carbothioylsulfanyl)-acetic acid
CID 765738
2-(4-methylpiperidine-1-carbothioyl)sulfanylacetic Acid
CID 2560525
Methyl 2-(4-methylpiperidine-1-carbothioylsulfanyl)acetate
CID 4962091
2-(Piperidine-1-carbothioylsulfanyl)propanoic acid
CID 12816097
Methyl 2-(piperidine-1-carbothioylsulfanyl)acetate
CID 12276372
2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid
CID 54193689
2-[(1-Methylpiperidin-3-yl)methylsulfanyl]acetic acid
CID 57070707
2-Methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid
CID 59594991
2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate
CID 2560492
2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid
CID 2560493
2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetate
CID 2560497

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid?
The IUPAC name of 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid (CID 4962040) is 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid?
The canonical SMILES for 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid is CC1CCCN(C(=S)SCC(=O)O)C1.
What is the InChIKey of 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid?
The InChIKey is MVHAGEYWNWUNDP-UHFFFAOYSA-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).
What are the key properties of 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid?
2-(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-(3-methylpiperidine-1-carbothioyl)sulfanylacetic acid is sourced from PubChem (CID 4962040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).