methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal

C15H20O2S — CID 143234363

IUPACmethanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal
SMILESCO.CS/C(=C\C=C\c1ccccc1)CCC=O
InChIInChI=1S/C14H16OS.CH4O/c1-16-14(11-6-12-15)10-5-9-13-7-3-2-4-8-13;1-2/h2-5,7-10,12H,6,11H2,1H3;2H,1H3/b9-5+,14-10-;
InChIKeyUKWKIBNQQYIFDZ-VQVLEILZSA-N
MW264.39 g/mol
LogP3.53
Rot. Bonds6

About methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal

methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal (PubChem CID 143234363) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal.

Molecular Properties

Compound Namemethanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal
PubChem CID143234363
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Namemethanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal
SMILESCO.CS/C(=C\C=C\c1ccccc1)CCC=O
InChIInChI=1S/C14H16OS.CH4O/c1-16-14(11-6-12-15)10-5-9-13-7-3-2-4-8-13;1-2/h2-5,7-10,12H,6,11H2,1H3;2H,1H3/b9-5+,14-10-;
InChIKeyUKWKIBNQQYIFDZ-VQVLEILZSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal?
The IUPAC name of methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal (CID 143234363) is methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal.
What is the SMILES notation for methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal?
The canonical SMILES for methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal is CO.CS/C(=C\C=C\c1ccccc1)CCC=O.
What is the InChIKey of methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal?
The InChIKey is UKWKIBNQQYIFDZ-VQVLEILZSA-N. The full InChI is InChI=1S/C14H16OS.CH4O/c1-16-14(11-6-12-15)10-5-9-13-7-3-2-4-8-13;1-2/h2-5,7-10,12H,6,11H2,1H3;2H,1H3/b9-5+,14-10-;.
What are the key properties of methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal?
methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal has a molecular weight of 264.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal is sourced from PubChem (CID 143234363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).