4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine

C13H21NS — CID 143150989

IUPAC4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine
SMILESC=C/C(C)=C(/SC)C(=C)C1CCNCC1
InChIInChI=1S/C13H21NS/c1-5-10(2)13(15-4)11(3)12-6-8-14-9-7-12/h5,12,14H,1,3,6-9H2,2,4H3/b13-10+
InChIKeyZRVIMYUWBVTRGB-JLHYYAGUSA-N
MW223.38 g/mol
LogP3.37
Rot. Bonds4

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

4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine (PubChem CID 143150989) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine.

Molecular Properties

Compound Name4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine
PubChem CID143150989
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine
SMILESC=C/C(C)=C(/SC)C(=C)C1CCNCC1
InChIInChI=1S/C13H21NS/c1-5-10(2)13(15-4)11(3)12-6-8-14-9-7-12/h5,12,14H,1,3,6-9H2,2,4H3/b13-10+
InChIKeyZRVIMYUWBVTRGB-JLHYYAGUSA-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 ≤ 500223.38
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)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

4-[(2Z,4Z)-hexa-2,4-dienyl]piperidine
CID 89113434
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
N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
CID 91300174
4-Hexa-1,3,5-trien-3-ylpiperidine
CID 123221564
4-(4-Methylpenta-2,4-dien-2-yl)piperidine
CID 123237175
4-(5-Methylhexa-2,4-dien-2-yl)piperidine
CID 123238114
4-Hexa-2,4-dien-3-ylpiperidine
CID 123383033
4-[(5-methyl-4H-thiopyran-2-yl)methylidene]piperidine
CID 123443076
4-Hepta-2,4-dien-4-ylpiperidine
CID 123621676

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine?
The IUPAC name of 4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine (CID 143150989) is 4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine.
What is the SMILES notation for 4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine?
The canonical SMILES for 4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine is C=C/C(C)=C(/SC)C(=C)C1CCNCC1.
What is the InChIKey of 4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine?
The InChIKey is ZRVIMYUWBVTRGB-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H21NS/c1-5-10(2)13(15-4)11(3)12-6-8-14-9-7-12/h5,12,14H,1,3,6-9H2,2,4H3/b13-10+.
What are the key properties of 4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine?
4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine has a molecular weight of 223.38 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)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine is sourced from PubChem (CID 143150989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).