2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide

C9H16N2OS — CID 114693692

IUPAC2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide
SMILESCSCC(=O)NCC1=CCNCC1
InChIInChI=1S/C9H16N2OS/c1-13-7-9(12)11-6-8-2-4-10-5-3-8/h2,10H,3-7H2,1H3,(H,11,12)
InChIKeyZEIUKWPFBGQGCE-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.39
Rot. Bonds4

About 2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide

2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide (PubChem CID 114693692) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide
PubChem CID114693692
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide
SMILESCSCC(=O)NCC1=CCNCC1
InChIInChI=1S/C9H16N2OS/c1-13-7-9(12)11-6-8-2-4-10-5-3-8/h2,10H,3-7H2,1H3,(H,11,12)
InChIKeyZEIUKWPFBGQGCE-UHFFFAOYSA-N
XLogP0.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-({1-[2-(ethylthio)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
CID 50960049
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethylsulfanyl)acetamide;hydrochloride
CID 120413275
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethylsulfanyl)acetamide
CID 120413276
1-Methyl-4-acetylaminomethyl-1,2,3,6-tetrahydropyridine
CID 573084
4-Acetylaminomethyl-1-ethyl-1,2,3,6-tetrahydropyridine
CID 15023457
2-amino-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methylsulfanylacetamide
CID 89159480
N-(2-ethyl-3-methylbut-2-enyl)-3-propan-2-ylsulfanylpropanamide
CID 91024165
N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]acetamide
CID 140036244
N-[2-(4H-thiopyran-2-yl)ethyl]acetamide
CID 142073135
(Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide
CID 142437304
ethane;N-[(Z)-3-ethylsulfanylpent-3-enyl]acetamide
CID 144127153
N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide
CID 155371477

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide (CID 114693692) is 2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide is CSCC(=O)NCC1=CCNCC1.
What is the InChIKey of 2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide?
The InChIKey is ZEIUKWPFBGQGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-13-7-9(12)11-6-8-2-4-10-5-3-8/h2,10H,3-7H2,1H3,(H,11,12).
What are the key properties of 2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide?
2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide has a molecular weight of 200.31 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 114693692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).