(E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol

C14H26N2OS2 — CID 155574343

IUPAC(E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol
SMILESS/C=C/CC/C=N\SCCOCCN1CCCCC1
InChIInChI=1S/C14H26N2OS2/c18-13-6-1-3-7-15-19-14-12-17-11-10-16-8-4-2-5-9-16/h6-7,13,18H,1-5,8-12,14H2/b13-6+,15-7-
InChIKeyHWLWGVYVQGKJIX-CZWUKLLNSA-N
MW302.51 g/mol
LogP3.43
Rot. Bonds10

About (E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol

(E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol (PubChem CID 155574343) has the molecular formula C14H26N2OS2 and a molecular weight of 302.51 g/mol. Its IUPAC name is (E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol.

Molecular Properties

Compound Name(E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol
PubChem CID155574343
Molecular FormulaC14H26N2OS2
Molecular Weight302.51 g/mol
Exact Mass302.15
IUPAC Name(E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol
SMILESS/C=C/CC/C=N\SCCOCCN1CCCCC1
InChIInChI=1S/C14H26N2OS2/c18-13-6-1-3-7-15-19-14-12-17-11-10-16-8-4-2-5-9-16/h6-7,13,18H,1-5,8-12,14H2/b13-6+,15-7-
InChIKeyHWLWGVYVQGKJIX-CZWUKLLNSA-N
XLogP3.43
TPSA24.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol?
The IUPAC name of (E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol (CID 155574343) is (E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol.
What is the SMILES notation for (E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol?
The canonical SMILES for (E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol is S/C=C/CC/C=N\SCCOCCN1CCCCC1.
What is the InChIKey of (E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol?
The InChIKey is HWLWGVYVQGKJIX-CZWUKLLNSA-N. The full InChI is InChI=1S/C14H26N2OS2/c18-13-6-1-3-7-15-19-14-12-17-11-10-16-8-4-2-5-9-16/h6-7,13,18H,1-5,8-12,14H2/b13-6+,15-7-.
What are the key properties of (E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol?
(E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol has a molecular weight of 302.51 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5Z)-5-[2-(2-piperidin-1-ylethoxy)ethylsulfanylimino]pent-1-ene-1-thiol is sourced from PubChem (CID 155574343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).