4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine

C14H29NO2S — CID 19936638

IUPAC4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine
SMILESCCOC(CSC1CCN(C(C)C)CC1)OCC
InChIInChI=1S/C14H29NO2S/c1-5-16-14(17-6-2)11-18-13-7-9-15(10-8-13)12(3)4/h12-14H,5-11H2,1-4H3
InChIKeyVMWHXWNSPXOMRA-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.99
Rot. Bonds8

About 4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine

4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine (PubChem CID 19936638) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine
PubChem CID19936638
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine
SMILESCCOC(CSC1CCN(C(C)C)CC1)OCC
InChIInChI=1S/C14H29NO2S/c1-5-16-14(17-6-2)11-18-13-7-9-15(10-8-13)12(3)4/h12-14H,5-11H2,1-4H3
InChIKeyVMWHXWNSPXOMRA-UHFFFAOYSA-N
XLogP2.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine?
The IUPAC name of 4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine (CID 19936638) is 4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine?
The canonical SMILES for 4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine is CCOC(CSC1CCN(C(C)C)CC1)OCC.
What is the InChIKey of 4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine?
The InChIKey is VMWHXWNSPXOMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-5-16-14(17-6-2)11-18-13-7-9-15(10-8-13)12(3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of 4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine?
4-(2,2-diethoxyethylsulfanyl)-1-propan-2-ylpiperidine has a molecular weight of 275.46 g/mol, XLogP of 2.99, 8 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-propan-2-ylpiperidine is sourced from PubChem (CID 19936638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).