1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid

C16H22ClNO4S — CID 15945580

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid
SMILESCC1CCCN(CCSc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C14H20ClNS.C2H2O4/c1-12-3-2-8-16(11-12)9-10-17-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h4-7,12H,2-3,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyLUGLZQVFZUDTIY-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.32
Rot. Bonds4

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid

1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid (PubChem CID 15945580) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid
PubChem CID15945580
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid
SMILESCC1CCCN(CCSc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C14H20ClNS.C2H2O4/c1-12-3-2-8-16(11-12)9-10-17-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h4-7,12H,2-3,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyLUGLZQVFZUDTIY-UHFFFAOYSA-N
XLogP3.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid (CID 15945580) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid is CC1CCCN(CCSc2ccc(Cl)cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid?
The InChIKey is LUGLZQVFZUDTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS.C2H2O4/c1-12-3-2-8-16(11-12)9-10-17-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h4-7,12H,2-3,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid has a molecular weight of 359.88 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-methylpiperidine;oxalic acid is sourced from PubChem (CID 15945580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).