(E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine

C15H23NS — CID 138475266

IUPAC(E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine
SMILESC=C=C(C)C(=C)S/C=C/C(C)CCCNC=C
InChIInChI=1S/C15H23NS/c1-6-14(4)15(5)17-12-10-13(3)9-8-11-16-7-2/h7,10,12-13,16H,1-2,5,8-9,11H2,3-4H3/b12-10+
InChIKeyOYGPFEICVLWYCU-ZRDIBKRKSA-N
MW249.42 g/mol
LogP4.63
Rot. Bonds9

About (E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine

(E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine (PubChem CID 138475266) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is (E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine.

Molecular Properties

Compound Name(E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine
PubChem CID138475266
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name(E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine
SMILESC=C=C(C)C(=C)S/C=C/C(C)CCCNC=C
InChIInChI=1S/C15H23NS/c1-6-14(4)15(5)17-12-10-13(3)9-8-11-16-7-2/h7,10,12-13,16H,1-2,5,8-9,11H2,3-4H3/b12-10+
InChIKeyOYGPFEICVLWYCU-ZRDIBKRKSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine?
The IUPAC name of (E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine (CID 138475266) is (E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine.
What is the SMILES notation for (E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine?
The canonical SMILES for (E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine is C=C=C(C)C(=C)S/C=C/C(C)CCCNC=C.
What is the InChIKey of (E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine?
The InChIKey is OYGPFEICVLWYCU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H23NS/c1-6-14(4)15(5)17-12-10-13(3)9-8-11-16-7-2/h7,10,12-13,16H,1-2,5,8-9,11H2,3-4H3/b12-10+.
What are the key properties of (E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine?
(E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine has a molecular weight of 249.42 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethenyl-4-methyl-6-(3-methylpenta-1,3,4-trien-2-ylsulfanyl)hex-5-en-1-amine is sourced from PubChem (CID 138475266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).