4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine

C13H21NS — CID 170568270

IUPAC4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine
SMILESC=C(/C=C(\C=C/C)SC)C1CCNCC1
InChIInChI=1S/C13H21NS/c1-4-5-13(15-3)10-11(2)12-6-8-14-9-7-12/h4-5,10,12,14H,2,6-9H2,1,3H3/b5-4-,13-10+
InChIKeyYZBABXJWVCNTSZ-GNPUEAEQSA-N
MW223.39 g/mol
LogP3.37
Rot. Bonds4

About 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine

4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine (PubChem CID 170568270) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine.

Molecular Properties

Compound Name4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine
PubChem CID170568270
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine
SMILESC=C(/C=C(\C=C/C)SC)C1CCNCC1
InChIInChI=1S/C13H21NS/c1-4-5-13(15-3)10-11(2)12-6-8-14-9-7-12/h4-5,10,12,14H,2,6-9H2,1,3H3/b5-4-,13-10+
InChIKeyYZBABXJWVCNTSZ-GNPUEAEQSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

1-Fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine
CID 134316513
4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperidine
CID 134365700
4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]piperidine
CID 169892261
4-Cyclohexa-1,5-dien-1-ylpiperidine
CID 17989464
4-[(2Z,4Z)-hexa-2,4-dienyl]piperidine
CID 89113434
4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]piperidine
CID 89125148
4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidine
CID 89292690
4-Penta-1,3-dien-3-ylpiperidine
CID 91103322
4-[2-(6-Methylcyclohexa-2,4-dien-1-ylidene)ethyl]piperidine
CID 91179659
3-(1-Cyclohexa-2,4-dien-1-ylsulfanylethyl)piperidine
CID 91246908
4-Hexa-1,3,5-trien-3-ylpiperidine
CID 123221564
4-(4-Methylpenta-2,4-dien-2-yl)piperidine
CID 123237175

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine?
The IUPAC name of 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine (CID 170568270) is 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine.
What is the SMILES notation for 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine?
The canonical SMILES for 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine is C=C(/C=C(\C=C/C)SC)C1CCNCC1.
What is the InChIKey of 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine?
The InChIKey is YZBABXJWVCNTSZ-GNPUEAEQSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-5-13(15-3)10-11(2)12-6-8-14-9-7-12/h4-5,10,12,14H,2,6-9H2,1,3H3/b5-4-,13-10+.
What are the key properties of 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine?
4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine has a molecular weight of 223.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-4-methylsulfanylhepta-1,3,5-trien-2-yl]piperidine is sourced from PubChem (CID 170568270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).