3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid

C19H29NO5S — CID 15945694

IUPAC3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid
SMILESCC1CC(C)CN(CCOCCSc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NOS.C2H2O4/c1-15-12-16(2)14-18(13-15)8-9-19-10-11-20-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-7,15-16H,8-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRSVSIKYZKVDBFG-UHFFFAOYSA-N
MW383.51 g/mol
LogP2.93
Rot. Bonds7

About 3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid

3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid (PubChem CID 15945694) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid
PubChem CID15945694
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid
SMILESCC1CC(C)CN(CCOCCSc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NOS.C2H2O4/c1-15-12-16(2)14-18(13-15)8-9-19-10-11-20-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-7,15-16H,8-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRSVSIKYZKVDBFG-UHFFFAOYSA-N
XLogP2.93
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid?
The IUPAC name of 3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid (CID 15945694) is 3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid.
What is the SMILES notation for 3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid?
The canonical SMILES for 3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid is CC1CC(C)CN(CCOCCSc2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid?
The InChIKey is RSVSIKYZKVDBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS.C2H2O4/c1-15-12-16(2)14-18(13-15)8-9-19-10-11-20-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-7,15-16H,8-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid?
3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid has a molecular weight of 383.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid is sourced from PubChem (CID 15945694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).