4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol

C13H14OS — CID 143899336

IUPAC4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol
SMILESC=C/C=C\C(=C/C)Sc1ccc(O)cc1
InChIInChI=1S/C13H14OS/c1-3-5-6-12(4-2)15-13-9-7-11(14)8-10-13/h3-10,14H,1H2,2H3/b6-5-,12-4+
InChIKeyHWTTWFXISHBDEC-JWUPWDRQSA-N
MW218.32 g/mol
LogP4.13
Rot. Bonds4

About 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol

4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol (PubChem CID 143899336) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol.

Molecular Properties

Compound Name4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol
PubChem CID143899336
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol
SMILESC=C/C=C\C(=C/C)Sc1ccc(O)cc1
InChIInChI=1S/C13H14OS/c1-3-5-6-12(4-2)15-13-9-7-11(14)8-10-13/h3-10,14H,1H2,2H3/b6-5-,12-4+
InChIKeyHWTTWFXISHBDEC-JWUPWDRQSA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 54.13
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 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol?
The IUPAC name of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol (CID 143899336) is 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol.
What is the SMILES notation for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol?
The canonical SMILES for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol is C=C/C=C\C(=C/C)Sc1ccc(O)cc1.
What is the InChIKey of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol?
The InChIKey is HWTTWFXISHBDEC-JWUPWDRQSA-N. The full InChI is InChI=1S/C13H14OS/c1-3-5-6-12(4-2)15-13-9-7-11(14)8-10-13/h3-10,14H,1H2,2H3/b6-5-,12-4+.
What are the key properties of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol?
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol has a molecular weight of 218.32 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol is sourced from PubChem (CID 143899336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).