(3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene

C14H18S — CID 155150546

IUPAC(3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene
SMILESC=C/C(C)=C\C=C\S/C(C=C)=C/C=C/C
InChIInChI=1S/C14H18S/c1-5-8-11-14(7-3)15-12-9-10-13(4)6-2/h5-12H,2-3H2,1,4H3/b8-5+,12-9+,13-10-,14-11+
InChIKeyKJNXTYDJGLZPAF-GDBBUWORSA-N
MW218.36 g/mol
LogP5.01
Rot. Bonds6

About (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene

(3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene (PubChem CID 155150546) has the molecular formula C14H18S and a molecular weight of 218.36 g/mol. Its IUPAC name is (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene
PubChem CID155150546
Molecular FormulaC14H18S
Molecular Weight218.36 g/mol
Exact Mass218.11
IUPAC Name(3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene
SMILESC=C/C(C)=C\C=C\S/C(C=C)=C/C=C/C
InChIInChI=1S/C14H18S/c1-5-8-11-14(7-3)15-12-9-10-13(4)6-2/h5-12H,2-3H2,1,4H3/b8-5+,12-9+,13-10-,14-11+
InChIKeyKJNXTYDJGLZPAF-GDBBUWORSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.36
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene (CID 155150546) is (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene is C=C/C(C)=C\C=C\S/C(C=C)=C/C=C/C.
What is the InChIKey of (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene?
The InChIKey is KJNXTYDJGLZPAF-GDBBUWORSA-N. The full InChI is InChI=1S/C14H18S/c1-5-8-11-14(7-3)15-12-9-10-13(4)6-2/h5-12H,2-3H2,1,4H3/b8-5+,12-9+,13-10-,14-11+.
What are the key properties of (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene?
(3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene has a molecular weight of 218.36 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]sulfanylhepta-1,3,5-triene is sourced from PubChem (CID 155150546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).