(3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine

C12H19NS — CID 155349112

IUPAC(3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine
SMILESC=C(/C=C(\SC(=C)C)C(C)N)/C=C/C
InChIInChI=1S/C12H19NS/c1-6-7-10(4)8-12(11(5)13)14-9(2)3/h6-8,11H,2,4,13H2,1,3,5H3/b7-6+,12-8-
InChIKeyPVHDPMOWDOIIKT-KWUPLBGHSA-N
MW209.36 g/mol
LogP3.62
Rot. Bonds5

About (3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine

(3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine (PubChem CID 155349112) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine.

Molecular Properties

Compound Name(3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine
PubChem CID155349112
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine
SMILESC=C(/C=C(\SC(=C)C)C(C)N)/C=C/C
InChIInChI=1S/C12H19NS/c1-6-7-10(4)8-12(11(5)13)14-9(2)3/h6-8,11H,2,4,13H2,1,3,5H3/b7-6+,12-8-
InChIKeyPVHDPMOWDOIIKT-KWUPLBGHSA-N
XLogP3.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.62
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 (3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine?
The IUPAC name of (3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine (CID 155349112) is (3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine.
What is the SMILES notation for (3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine?
The canonical SMILES for (3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine is C=C(/C=C(\SC(=C)C)C(C)N)/C=C/C.
What is the InChIKey of (3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine?
The InChIKey is PVHDPMOWDOIIKT-KWUPLBGHSA-N. The full InChI is InChI=1S/C12H19NS/c1-6-7-10(4)8-12(11(5)13)14-9(2)3/h6-8,11H,2,4,13H2,1,3,5H3/b7-6+,12-8-.
What are the key properties of (3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine?
(3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine has a molecular weight of 209.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-5-methylidene-3-prop-1-en-2-ylsulfanylocta-3,6-dien-2-amine is sourced from PubChem (CID 155349112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).