4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine

C13H23NS — CID 142021683

IUPAC4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine
SMILESC/C=C\C(=C/C)SCCC1CCNCC1
InChIInChI=1S/C13H23NS/c1-3-5-13(4-2)15-11-8-12-6-9-14-10-7-12/h3-5,12,14H,6-11H2,1-2H3/b5-3-,13-4+
InChIKeyCKUQJPZNCBTFHJ-OHOMROLUSA-N
MW225.40 g/mol
LogP3.59
Rot. Bonds5

About 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine

4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine (PubChem CID 142021683) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine.

Molecular Properties

Compound Name4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine
PubChem CID142021683
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine
SMILESC/C=C\C(=C/C)SCCC1CCNCC1
InChIInChI=1S/C13H23NS/c1-3-5-13(4-2)15-11-8-12-6-9-14-10-7-12/h3-5,12,14H,6-11H2,1-2H3/b5-3-,13-4+
InChIKeyCKUQJPZNCBTFHJ-OHOMROLUSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine with MolForge

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Related Compounds

4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine
CID 145127435
4-(Prop-1-en-2-ylsulfanylmethyl)piperidine
CID 67489984
3-(1-Cyclohexa-2,4-dien-1-ylsulfanylethyl)piperidine
CID 91246908
ethane;4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine
CID 142021682
4-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpiperidine
CID 142028573
4-methyl-4-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]sulfanylpiperidine
CID 142139236
4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine
CID 143150989
4-[(3Z)-3-methylsulfanylhexa-3,5-dien-2-yl]piperidine
CID 144285072
ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine
CID 145127434
3-(Cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane
CID 166104304
4-(1-Prop-2-enylsulfanylethyl)piperidine
CID 84020024
4-[1-(2-Methylprop-2-enylsulfanyl)ethyl]piperidine
CID 84020043

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine?
The IUPAC name of 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine (CID 142021683) is 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine.
What is the SMILES notation for 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine?
The canonical SMILES for 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine is C/C=C\C(=C/C)SCCC1CCNCC1.
What is the InChIKey of 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine?
The InChIKey is CKUQJPZNCBTFHJ-OHOMROLUSA-N. The full InChI is InChI=1S/C13H23NS/c1-3-5-13(4-2)15-11-8-12-6-9-14-10-7-12/h3-5,12,14H,6-11H2,1-2H3/b5-3-,13-4+.
What are the key properties of 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine?
4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine has a molecular weight of 225.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine is sourced from PubChem (CID 142021683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).