1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine

C20H27NOS2 — CID 23464718

IUPAC1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine
SMILESCCCCOCCN1CCC(=C(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C20H27NOS2/c1-2-3-13-22-14-12-21-10-8-17(9-11-21)20(18-6-4-15-23-18)19-7-5-16-24-19/h4-7,15-16H,2-3,8-14H2,1H3
InChIKeyCAWJUAWDQVPHEE-UHFFFAOYSA-N
MW361.58 g/mol
LogP5.52
Rot. Bonds8

About 1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine

1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine (PubChem CID 23464718) has the molecular formula C20H27NOS2 and a molecular weight of 361.58 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine
PubChem CID23464718
Molecular FormulaC20H27NOS2
Molecular Weight361.58 g/mol
Exact Mass361.15
IUPAC Name1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine
SMILESCCCCOCCN1CCC(=C(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C20H27NOS2/c1-2-3-13-22-14-12-21-10-8-17(9-11-21)20(18-6-4-15-23-18)19-7-5-16-24-19/h4-7,15-16H,2-3,8-14H2,1H3
InChIKeyCAWJUAWDQVPHEE-UHFFFAOYSA-N
XLogP5.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.58
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine?
The IUPAC name of 1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine (CID 23464718) is 1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine.
What is the SMILES notation for 1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine?
The canonical SMILES for 1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine is CCCCOCCN1CCC(=C(c2cccs2)c2cccs2)CC1.
What is the InChIKey of 1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine?
The InChIKey is CAWJUAWDQVPHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NOS2/c1-2-3-13-22-14-12-21-10-8-17(9-11-21)20(18-6-4-15-23-18)19-7-5-16-24-19/h4-7,15-16H,2-3,8-14H2,1H3.
What are the key properties of 1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine?
1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine has a molecular weight of 361.58 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-4-(dithiophen-2-ylmethylidene)piperidine is sourced from PubChem (CID 23464718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).