(E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine

C17H31NS — CID 138528345

IUPAC(E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine
SMILESC=C(CC)SC(=C\C)/C(=C/CC)C[C@@H](C)CC(C)N
InChIInChI=1S/C17H31NS/c1-7-10-16(12-13(4)11-14(5)18)17(9-3)19-15(6)8-2/h9-10,13-14H,6-8,11-12,18H2,1-5H3/b16-10+,17-9-/t13-,14?/m0/s1
InChIKeyVTRISCOTBGPVER-JBSKOUOUSA-N
MW281.51 g/mol
LogP5.65
Rot. Bonds9

About (E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine

(E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine (PubChem CID 138528345) has the molecular formula C17H31NS and a molecular weight of 281.51 g/mol. Its IUPAC name is (E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine.

Molecular Properties

Compound Name(E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine
PubChem CID138528345
Molecular FormulaC17H31NS
Molecular Weight281.51 g/mol
Exact Mass281.22
IUPAC Name(E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine
SMILESC=C(CC)SC(=C\C)/C(=C/CC)C[C@@H](C)CC(C)N
InChIInChI=1S/C17H31NS/c1-7-10-16(12-13(4)11-14(5)18)17(9-3)19-15(6)8-2/h9-10,13-14H,6-8,11-12,18H2,1-5H3/b16-10+,17-9-/t13-,14?/m0/s1
InChIKeyVTRISCOTBGPVER-JBSKOUOUSA-N
XLogP5.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine?
The IUPAC name of (E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine (CID 138528345) is (E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine.
What is the SMILES notation for (E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine?
The canonical SMILES for (E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine is C=C(CC)SC(=C\C)/C(=C/CC)C[C@@H](C)CC(C)N.
What is the InChIKey of (E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine?
The InChIKey is VTRISCOTBGPVER-JBSKOUOUSA-N. The full InChI is InChI=1S/C17H31NS/c1-7-10-16(12-13(4)11-14(5)18)17(9-3)19-15(6)8-2/h9-10,13-14H,6-8,11-12,18H2,1-5H3/b16-10+,17-9-/t13-,14?/m0/s1.
What are the key properties of (E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine?
(E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine has a molecular weight of 281.51 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine is sourced from PubChem (CID 138528345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).