(2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine

C18H33NS2 — CID 88561441

IUPAC(2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine
SMILESC=C(/C=C(\C=C\CSC(C)CC)CNCCCC)CSC
InChIInChI=1S/C18H33NS2/c1-6-8-11-19-14-18(13-16(3)15-20-5)10-9-12-21-17(4)7-2/h9-10,13,17,19H,3,6-8,11-12,14-15H2,1-2,4-5H3/b10-9+,18-13+
InChIKeyLEPZAUXNPHKHHX-BXCLKCLZSA-N
MW327.60 g/mol
LogP5.31
Rot. Bonds13

About (2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine

(2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine (PubChem CID 88561441) has the molecular formula C18H33NS2 and a molecular weight of 327.60 g/mol. Its IUPAC name is (2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine.

Molecular Properties

Compound Name(2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine
PubChem CID88561441
Molecular FormulaC18H33NS2
Molecular Weight327.60 g/mol
Exact Mass327.21
IUPAC Name(2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine
SMILESC=C(/C=C(\C=C\CSC(C)CC)CNCCCC)CSC
InChIInChI=1S/C18H33NS2/c1-6-8-11-19-14-18(13-16(3)15-20-5)10-9-12-21-17(4)7-2/h9-10,13,17,19H,3,6-8,11-12,14-15H2,1-2,4-5H3/b10-9+,18-13+
InChIKeyLEPZAUXNPHKHHX-BXCLKCLZSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine?
The IUPAC name of (2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine (CID 88561441) is (2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine.
What is the SMILES notation for (2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine?
The canonical SMILES for (2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine is C=C(/C=C(\C=C\CSC(C)CC)CNCCCC)CSC.
What is the InChIKey of (2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine?
The InChIKey is LEPZAUXNPHKHHX-BXCLKCLZSA-N. The full InChI is InChI=1S/C18H33NS2/c1-6-8-11-19-14-18(13-16(3)15-20-5)10-9-12-21-17(4)7-2/h9-10,13,17,19H,3,6-8,11-12,14-15H2,1-2,4-5H3/b10-9+,18-13+.
What are the key properties of (2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine?
(2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine has a molecular weight of 327.60 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-butan-2-ylsulfanylprop-1-enyl]-N-butyl-4-(methylsulfanylmethyl)penta-2,4-dien-1-amine is sourced from PubChem (CID 88561441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).