(E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine

C12H22N2S — CID 143703496

IUPAC(E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine
SMILESCCC(N)C/C=C(\C)SC1C=CNCC1
InChIInChI=1S/C12H22N2S/c1-3-11(13)5-4-10(2)15-12-6-8-14-9-7-12/h4,6,8,11-12,14H,3,5,7,9,13H2,1-2H3/b10-4+
InChIKeyYAQPYJPDQKNGTL-ONNFQVAWSA-N
MW226.39 g/mol
LogP2.63
Rot. Bonds5

About (E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine

(E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine (PubChem CID 143703496) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is (E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine.

Molecular Properties

Compound Name(E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine
PubChem CID143703496
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name(E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine
SMILESCCC(N)C/C=C(\C)SC1C=CNCC1
InChIInChI=1S/C12H22N2S/c1-3-11(13)5-4-10(2)15-12-6-8-14-9-7-12/h4,6,8,11-12,14H,3,5,7,9,13H2,1-2H3/b10-4+
InChIKeyYAQPYJPDQKNGTL-ONNFQVAWSA-N
XLogP2.63
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine?
The IUPAC name of (E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine (CID 143703496) is (E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine.
What is the SMILES notation for (E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine?
The canonical SMILES for (E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine is CCC(N)C/C=C(\C)SC1C=CNCC1.
What is the InChIKey of (E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine?
The InChIKey is YAQPYJPDQKNGTL-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H22N2S/c1-3-11(13)5-4-10(2)15-12-6-8-14-9-7-12/h4,6,8,11-12,14H,3,5,7,9,13H2,1-2H3/b10-4+.
What are the key properties of (E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine?
(E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine has a molecular weight of 226.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(1,2,3,4-tetrahydropyridin-4-ylsulfanyl)hept-5-en-3-amine is sourced from PubChem (CID 143703496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).