4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine

C12H25NO2S — CID 19936607

IUPAC4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine
SMILESCCOC(CSC1CCN(C)CC1)OCC
InChIInChI=1S/C12H25NO2S/c1-4-14-12(15-5-2)10-16-11-6-8-13(3)9-7-11/h11-12H,4-10H2,1-3H3
InChIKeyCXTIKSLHUXGAGP-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.21
Rot. Bonds7

About 4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine

4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine (PubChem CID 19936607) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine.

Molecular Properties

Compound Name4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine
PubChem CID19936607
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine
SMILESCCOC(CSC1CCN(C)CC1)OCC
InChIInChI=1S/C12H25NO2S/c1-4-14-12(15-5-2)10-16-11-6-8-13(3)9-7-11/h11-12H,4-10H2,1-3H3
InChIKeyCXTIKSLHUXGAGP-UHFFFAOYSA-N
XLogP2.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-Diethoxyethyl piperidine-1-carbodithioate
CID 10956809
4-(6,6-Dimethoxyhexyl)thiomorpholine
CID 134925849
4-(6,6-Diethoxyhexyl)thiomorpholine
CID 135081043
4-(2,2-Diethoxyethylsulfanyl)piperidine
CID 19936600
4-(2,2-Diethoxyethylsulfanyl)-1-propan-2-ylpiperidine
CID 19936638
4-(2,2-Diethoxyethylsulfanyl)-1-methoxypiperidine
CID 19936642
4-(3,3-Diethoxypropyl)-1,4-thiazinane 1-oxide
CID 63627907
4-(3,3-Diethoxypropyl)thiomorpholine
CID 63628950
4-(3,3-Diethoxypropyl)-3-methylthiomorpholine
CID 64042014
4-(3,3-Diethoxypropyl)-2,6-dimethylthiomorpholine
CID 64117597
4-(2,2-Diethoxyethyl)-2,6-dimethylthiomorpholine
CID 64117598
2-(3,3-diethoxypropylsulfanyl)-N,N-diethylethanamine
CID 65669715

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine?
The IUPAC name of 4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine (CID 19936607) is 4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine.
What is the SMILES notation for 4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine?
The canonical SMILES for 4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine is CCOC(CSC1CCN(C)CC1)OCC.
What is the InChIKey of 4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine?
The InChIKey is CXTIKSLHUXGAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-14-12(15-5-2)10-16-11-6-8-13(3)9-7-11/h11-12H,4-10H2,1-3H3.
What are the key properties of 4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine?
4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine has a molecular weight of 247.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethylsulfanyl)-1-methylpiperidine is sourced from PubChem (CID 19936607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).