3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine

C13H19NOS — CID 134430715

IUPAC3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine
SMILESC=C/C=C(\C)OCC(=C)NC(=C)SC(=C)C
InChIInChI=1S/C13H19NOS/c1-7-8-12(5)15-9-11(4)14-13(6)16-10(2)3/h7-8,14H,1-2,4,6,9H2,3,5H3/b12-8+
InChIKeyKXANYAGEFNEDSG-XYOKQWHBSA-N
MW237.37 g/mol
LogP3.93
Rot. Bonds8

About 3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine

3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine (PubChem CID 134430715) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine.

Molecular Properties

Compound Name3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine
PubChem CID134430715
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine
SMILESC=C/C=C(\C)OCC(=C)NC(=C)SC(=C)C
InChIInChI=1S/C13H19NOS/c1-7-8-12(5)15-9-11(4)14-13(6)16-10(2)3/h7-8,14H,1-2,4,6,9H2,3,5H3/b12-8+
InChIKeyKXANYAGEFNEDSG-XYOKQWHBSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-penta-2,4-dien-2-yl]oxyacetic acid
CID 171093400
2-penta-2,4-dien-2-yloxyethanol
CID 123362544
butane;(3E)-4-methoxypenta-1,3-diene
CID 142879851
(2Z)-1-methoxy-2-methylpenta-2,4-dien-1-amine
CID 167020251
(3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine
CID 142180502
3-methyl-1-[methyl(dimethylidene)-λ6-sulfanyl]hexa-3,5-dien-2-amine
CID 91360087
(3E)-4,5,7-trimethylocta-1,3,7-triene
CID 178162808
(3Z)-3-methyl-2-methylsulfanylhexa-1,3,5-triene
CID 177208202
4-propan-2-yloxypenta-1,3-diene
CID 123824588
(2E)-2-methylpenta-2,4-diene-1,1-diol
CID 142275116
butane;(2E)-N-methoxypenta-2,4-dien-2-amine
CID 142050769
(3E)-6-(ethoxymethyl)-4-fluorohepta-1,3,6-triene
CID 118190307

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine?
The IUPAC name of 3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine (CID 134430715) is 3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine.
What is the SMILES notation for 3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine?
The canonical SMILES for 3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine is C=C/C=C(\C)OCC(=C)NC(=C)SC(=C)C.
What is the InChIKey of 3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine?
The InChIKey is KXANYAGEFNEDSG-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H19NOS/c1-7-8-12(5)15-9-11(4)14-13(6)16-10(2)3/h7-8,14H,1-2,4,6,9H2,3,5H3/b12-8+.
What are the key properties of 3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine?
3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine has a molecular weight of 237.37 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-penta-2,4-dien-2-yl]oxy-N-(1-prop-1-en-2-ylsulfanylethenyl)prop-1-en-2-amine is sourced from PubChem (CID 134430715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).