4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine

C12H18ClNS — CID 142028346

IUPAC4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine
SMILESC=C/C=C(/CSC1CCNCC1)C(=C)Cl
InChIInChI=1S/C12H18ClNS/c1-3-4-11(10(2)13)9-15-12-5-7-14-8-6-12/h3-4,12,14H,1-2,5-9H2/b11-4-
InChIKeyYTQBUIVEZKTBNA-WCIBSUBMSA-N
MW243.80 g/mol
LogP3.34
Rot. Bonds5

About 4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine

4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine (PubChem CID 142028346) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine.

Molecular Properties

Compound Name4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine
PubChem CID142028346
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine
SMILESC=C/C=C(/CSC1CCNCC1)C(=C)Cl
InChIInChI=1S/C12H18ClNS/c1-3-4-11(10(2)13)9-15-12-5-7-14-8-6-12/h3-4,12,14H,1-2,5-9H2/b11-4-
InChIKeyYTQBUIVEZKTBNA-WCIBSUBMSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine?
The IUPAC name of 4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine (CID 142028346) is 4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine.
What is the SMILES notation for 4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine?
The canonical SMILES for 4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine is C=C/C=C(/CSC1CCNCC1)C(=C)Cl.
What is the InChIKey of 4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine?
The InChIKey is YTQBUIVEZKTBNA-WCIBSUBMSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-3-4-11(10(2)13)9-15-12-5-7-14-8-6-12/h3-4,12,14H,1-2,5-9H2/b11-4-.
What are the key properties of 4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine?
4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine has a molecular weight of 243.80 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienyl]sulfanylpiperidine is sourced from PubChem (CID 142028346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).